N-[4-(aminomethyl)phenyl]acetamide hydrochloride

• ChemBase ID: 253293
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: C(=O)(Nc1ccc(cc1)CN)C.Cl
• Canonical SMILES: NCc1ccc(cc1)NC(=O)C.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c1-7(12)11-9-4-2-8(6-10)3-5-9;/h2-5H,6,10H2,1H3,(H,11,12);1H
• InChIKey: XRMOGBIMJARNHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(aminomethyl)phenyl]acetamide hydrochloride
• IUPAC Traditional name: N-[4-(aminomethyl)phenyl]acetamide hydrochloride
• Synonyms: N-[4-(aminomethyl)phenyl]acetamide hydrochloride

Database IDs

• CAS Number: 25027-73-0
• MDL Number: MFCD06656043
• PubChem SID: 164309203
• PubChem CID: 17433448

CALCULATED PROPERTIES

• Acid pKa: 14.355175
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6490927
• LogD (pH = 7.4): -1.6936219
• Log P: 0.3367246
• Molar Refractivity: 49.3944 cm^3
• Polarizability: 18.57079 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.113

Product Information

• Purity: 95%
• Salt Data: HCl