3-[(dimethylamino)methyl]aniline

• ChemBase ID: 256373
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: c1(CN(C)C)cc(N)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)N)C
• InChI: InChI=1S/C9H14N2/c1-11(2)7-8-4-3-5-9(10)6-8/h3-6H,7,10H2,1-2H3
• InChIKey: WOJBIBHVUSZAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]aniline
• IUPAC Traditional name: 3-[(dimethylamino)methyl]aniline
• Synonyms: N-(3-aminobenzyl)-N,N-dimethylamine

Database IDs

• CAS Number: 27958-77-6
• MDL Number: MFCD00036095
• PubChem SID: 164312283
• PubChem CID: 99294

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1624482
• LogD (pH = 7.4): -0.6009469
• Log P: 1.0857166
• Molar Refractivity: 49.3011 cm^3
• Polarizability: 18.55016 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 0.749

Product Information

• Purity: 95%