N-(2-aminoethyl)benzamide hydrochloride

• ChemBase ID: 29680
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: Cl.C(NC(=O)c1ccccc1)CN
• Canonical SMILES: NCCNC(=O)c1ccccc1.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c10-6-7-11-9(12)8-4-2-1-3-5-8;/h1-5H,6-7,10H2,(H,11,12);1H
• InChIKey: BCGXHHYBXMQECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)benzamide hydrochloride
• IUPAC Traditional name: benzamide,N-(2-aminoethyl) hydrochloride
• Synonyms: N-Benzoylethylenediamine hydrochloride; N-(2-aminoethyl)benzamide hydrochloride

Database IDs

• MDL Number: MFCD10511533
• PubChem SID: 160992987
• PubChem CID: 12715873

CALCULATED PROPERTIES

• Acid pKa: 14.9916
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6911604
• LogD (pH = 7.4): -1.497207
• Log P: 0.25057837
• Molar Refractivity: 47.9829 cm^3
• Polarizability: 18.367207 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.374

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: 2HCl