N,N-dimethylaniline (PAMDB110110)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110110
Identification
Name: N,N-dimethylaniline
Description:A tertiary amine that is aniline in which the amino hydrogens are replaced by two methyl groups.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • Dimethylaminobenzene
  • Dimethylaniline
  • Dimethylphenylamine
  • N,N-Dimethyl-N-phenylamine
  • N,N-Dimethylbenzenamine
  • N,N-Dimethylbenzeneamine
  • N,N-Dimethylphenylamine
  • N,N-(dimethylamino)Benzene
  • N,N-Dimethyl-benzenamine
  • N,N-Dimethylaniline sulfate (1:1)
  • N,N-Dimethylaniline hydrochloride
  • N,N-Dimethylaniline hydroiodide
Chemical Formula: C8H11N
Average Molecular Weight: 121.18
Monoisotopic Molecular Weight: 121.0891493583
InChI Key: JLTDJTHDQAWBAV-UHFFFAOYSA-N
InChI: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
CAS number: 121-69-7
IUPAC Name:N,N-dimethylaniline
Traditional IUPAC Name: dimethylaniline
SMILES:CN(C1(C=CC=CC=1))C
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic nitrogen compounds
Sub ClassOrganonitrogen compounds
Direct Parent Dialkylarylamines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular Framework Aromatic homomonocyclic compounds
External Descriptors
Physical Properties
State: Liquid
Charge:0
Melting point: 2.5 °C
Experimental Properties:
PropertyValueReference
Melting Point2.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.45 mg/mLNot Available
LogP2.31HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility14.4 mg/mLALOGPS
logP2.05ALOGPS
logP2.08ChemAxon
logS-0.92ALOGPS
pKa (Strongest Basic)5.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.49 m3·mol-1ChemAxon
Polarizability14.31 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra:
    Spectrum TypeDescriptionSplash Key
    LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-00di-0900000000-5b63cd88da62acd2d77fView in MoNA
    LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0a4i-0900000000-31c3fe91c89abc5104e6View in MoNA
    LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-004i-9200000000-f36bb1867752d2b67e26View in MoNA
    LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-6L) , Positivesplash10-00di-1900000000-544ffdcec51667ffcedcView in MoNA
    LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positivesplash10-00di-5900000000-60173199ae4aeb84fe4eView in MoNA
    LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-00di-4900000000-7a8c56c9a1e904571576View in MoNA
    LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-00di-0900000000-3cec8f9949b4ca1fda59View in MoNA
    LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-0a4i-0900000000-1402f1580a4bb8ce5135View in MoNA
    LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-0a4i-0900000000-e2755a3a974bacd7cdf1View in MoNA
    LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-0a4i-1900000000-0c939551fc3df2940361View in MoNA
    LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-056r-9500000000-d7dca8a17ef3b18f33fdView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-b3487e6b57de233c5872View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-417b2289cb697ca4ac57View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zmi-9500000000-a5d45941d30346a15ebcView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-cc4c1f59bd103642f74cView in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-9eceba6cab47009c7828View in MoNA
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0umi-6900000000-b85e09230bdd448d6ee5View in MoNA
    1D NMR1H NMR SpectrumNot Available
    2D NMR[1H,13C] 2D NMR SpectrumNot Available
    References
    References:
    • Sponza DT, Oztekin R (2014)Dephenolization, dearomatization and detoxification of olive mill wastewater with sonication combined with additives and radical scavengers. Ultrasonics sonochemistry 21, Pubmed: 24315030
    Synthesis Reference: Li, Guo-tao; Guan, Nai-jia; Zhang, Huai-bin; Liu, Shu-quan. Synthesis of N, N-dimethylaniline by aniline and methanol over b zeolite catalyst. Shiyou Huagong (2002), 31(2), 81-83.
    Material Safety Data Sheet (MSDS) Download (PDF)
    External Links:
    ResourceLink
    ChEBI16269
    ChemSpider924
    HMDBHMDB01020
    KEGGC02846
    NCI7195
    PubChem949