4-[(dimethylamino)methyl]aniline

• ChemBase ID: 68889
• Molecular Formular: C9H14N2
• Molecular Mass: 150.22086
• Monoisotopic Mass: 150.11569846
• SMILES: N(Cc1ccc(cc1)N)(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)N)C
• InChI: InChI=1S/C9H14N2/c1-11(2)7-8-3-5-9(10)6-4-8/h3-6H,7,10H2,1-2H3
• InChIKey: NNCCQALFJIMRKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]aniline
• IUPAC Traditional name: 4-[(dimethylamino)methyl]aniline
• Synonyms: N-(4-aminobenzyl)-N,N-dimethylamine; 4-Amino-N,N-dimethylbenzylamine

Database IDs

• CAS Number: 6406-74-2
• MDL Number: MFCD00035953
• PubChem SID: 162034619
• PubChem CID: 308051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.209692
• LogD (pH = 7.4): -0.7063389
• Log P: 1.0857166
• Molar Refractivity: 49.3011 cm^3
• Polarizability: 18.550121 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.749

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%