3-(aminomethyl)-N-methylaniline

• ChemBase ID: 12211
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: N(C)c1cc(ccc1)CN
• Canonical SMILES: NCc1cccc(c1)NC
• InChI: InChI=1S/C8H12N2/c1-10-8-4-2-3-7(5-8)6-9/h2-5,10H,6,9H2,1H3
• InChIKey: XDEDGESLTYFNGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-methylaniline
• IUPAC Traditional name: 3-(aminomethyl)-N-methylaniline
• Synonyms: N-[3-(Aminomethyl)phenyl]-N-methylamine; 3-(Aminomethyl)-N-methylaniline; 3-(Methylamino)benzylamine 97%

Database IDs

• CAS Number: 768343-60-8
• MDL Number: MFCD04037894
• PubChem SID: 160975518
• PubChem CID: 2760940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.447755
• LogD (pH = 7.4): -1.5859265
• Log P: 0.57179236
• Molar Refractivity: 44.7252 cm^3
• Polarizability: 16.702625 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-146°C
• Boiling Point: 148-152°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false