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

• ChemBase ID: 12214
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: C(=O)(C)Nc1cc(ccc1)CN.Cl
• Canonical SMILES: NCc1cccc(c1)NC(=O)C.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c1-7(12)11-9-4-2-3-8(5-9)6-10;/h2-5H,6,10H2,1H3,(H,11,12);1H
• InChIKey: OFLWQYJYQFAMPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]acetamide hydrochloride
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]acetamide hydrochloride
• Synonyms: N-[3-(Aminomethyl)phenyl]acetamide hydrochloride; 3-(Acetylamino)benzylamine hydrochloride; 3-(Aminomethyl)acetanilide hydrochloride; N-[3-Aminomethyl)phenyl]acetamide hydrochloride; N-[3-(aminomethyl)phenyl]acetamide hydrochloride

Database IDs

• CAS Number: 238428-27-8
• MDL Number: MFCD04039171
• PubChem SID: 160975521
• PubChem CID: 2760945

CALCULATED PROPERTIES

• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.281515
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.596587
• LogD (pH = 7.4): -1.3712087
• Log P: 0.3367246
• Molar Refractivity: 49.3944 cm^3
• Polarizability: 18.570831 Å^3

PROPERTIES

Physical Property

• Melting Point: 230-233°C; 234-237°C; 238 - 240°C
• Hydrophobicity(logP): 0.113

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%