4-[(methylamino)methyl]aniline

• ChemBase ID: 12209
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: N(C)Cc1ccc(cc1)N
• Canonical SMILES: CNCc1ccc(cc1)N
• InChI: InChI=1S/C8H12N2/c1-10-6-7-2-4-8(9)5-3-7/h2-5,10H,6,9H2,1H3
• InChIKey: FTAMTADBFJSWRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(methylamino)methyl]aniline
• IUPAC Traditional name: 4-[(methylamino)methyl]aniline
• Synonyms: N-(4-Aminobenzyl)-N-methylamine; N-(4-Aminobenzyl)-N-methylamine; 4-[(Methylamino)methyl]aniline

Database IDs

• CAS Number: 38020-69-8
• MDL Number: MFCD00035952
• PubChem SID: 160975516
• PubChem CID: 123471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.52122
• LogD (pH = 7.4): -1.665631
• Log P: 0.70266867
• Molar Refractivity: 44.0064 cm^3
• Polarizability: 16.703321 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/0.15mm; 110°C/0.2mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false