3-(benzylamino)propanamide hydrochloride

• ChemBase ID: 54763
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: C(=O)(CCNCc1ccccc1)N.Cl
• Canonical SMILES: NC(=O)CCNCc1ccccc1.Cl
• InChI: InChI=1S/C10H14N2O.ClH/c11-10(13)6-7-12-8-9-4-2-1-3-5-9;/h1-5,12H,6-8H2,(H2,11,13);1H
• InChIKey: BDIFUQCBFQHQHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylamino)propanamide hydrochloride
• IUPAC Traditional name: 3-(benzylamino)propanamide hydrochloride
• Synonyms: N3-Benzyl-b-alaninamide hydrochloride

Database IDs

• CAS Number: 114741-49-0
• MDL Number: MFCD03776279
• PubChem SID: 162059526
• PubChem CID: 25049761

CALCULATED PROPERTIES

• Acid pKa: 16.659088
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6382654
• LogD (pH = 7.4): -1.2372798
• Log P: 0.43964806
• Molar Refractivity: 51.9122 cm^3
• Polarizability: 20.428408 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false