N-[2-(aminomethyl)phenyl]acetamide hydrochloride

• ChemBase ID: 279461
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: N(c1c(CN)cccc1)C(=O)C.Cl
• Canonical SMILES: NCc1ccccc1NC(=O)C.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c1-7(12)11-9-5-3-2-4-8(9)6-10;/h2-5H,6,10H2,1H3,(H,11,12);1H
• InChIKey: AINUPHKTIZEXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(aminomethyl)phenyl]acetamide hydrochloride
• IUPAC Traditional name: N-[2-(aminomethyl)phenyl]acetamide hydrochloride
• Synonyms: N-[2-(aminomethyl)phenyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD20441551
• PubChem SID: 164335371
• PubChem CID: 54595296

CALCULATED PROPERTIES

• Acid pKa: 13.8863535
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5306814
• LogD (pH = 7.4): -1.1317735
• Log P: 0.3367246
• Molar Refractivity: 49.3944 cm^3
• Polarizability: 18.571049 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.537

Product Information

• Purity: 95%