3-(aminomethyl)-N,N-dimethylaniline

• ChemBase ID: 12208
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: N(C)(C)c1cc(ccc1)CN
• Canonical SMILES: NCc1cccc(c1)N(C)C
• InChI: InChI=1S/C9H14N2/c1-11(2)9-5-3-4-8(6-9)7-10/h3-6H,7,10H2,1-2H3
• InChIKey: SJIFOHPZHHKGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N,N-dimethylaniline
• IUPAC Traditional name: 3-(aminomethyl)-N,N-dimethylaniline
• Synonyms: N-[3-(Aminomethyl)phenyl]-N,N-dimethylamine; 3-(Dimethylamino)benzylamine; 3-(Aminomethyl)-N,N-dimethylaniline; N-[3-(Aminomethyl)phenyl]-N,N-dimethylamine

Database IDs

• CAS Number: 57678-46-3
• MDL Number: MFCD00156206
• PubChem SID: 160975515
• PubChem CID: 2760938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8235329
• LogD (pH = 7.4): -0.94493955
• Log P: 1.2070581
• Molar Refractivity: 48.96 cm^3
• Polarizability: 18.54869 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86-88°C/0.1mm; 86-89°C/0.07mm
• Hydrophobicity(logP): 1.259

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%