N-[3-(aminomethyl)phenyl]-N-methylacetamide hydrochloride

• ChemBase ID: 12213
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: C(=O)(C)N(C)c1cc(ccc1)CN.Cl
• Canonical SMILES: NCc1cccc(c1)N(C(=O)C)C.Cl
• InChI: InChI=1S/C10H14N2O.ClH/c1-8(13)12(2)10-5-3-4-9(6-10)7-11;/h3-6H,7,11H2,1-2H3;1H
• InChIKey: ZAHFERYIAUVCQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]-N-methylacetamide hydrochloride
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]-N-methylacetamide hydrochloride
• Synonyms: N-[3-(Aminomethyl)phenyl]-N-methylacetamide hydrochloride; 3-[Acetyl(methyl)amino]benzylamine hydrochloride

Database IDs

• CAS Number: 849020-90-2
• MDL Number: MFCD04039172
• PubChem SID: 160975520
• PubChem CID: 2760941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.731119
• LogD (pH = 7.4): -1.5007952
• Log P: 0.20079069
• Molar Refractivity: 52.5103 cm^3
• Polarizability: 20.413824 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-191°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false