2-amino-N-butyl-3-phenylpropanamide hydrochloride

• ChemBase ID: 49315
• Molecular Formular: C13H21ClN2O
• Molecular Mass: 256.77164
• Monoisotopic Mass: 256.13424098
• SMILES: C(=O)(C(Cc1ccccc1)N)NCCCC.Cl
• Canonical SMILES: CCCCNC(=O)C(Cc1ccccc1)N.Cl
• InChI: InChI=1S/C13H20N2O.ClH/c1-2-3-9-15-13(16)12(14)10-11-7-5-4-6-8-11;/h4-8,12H,2-3,9-10,14H2,1H3,(H,15,16);1H
• InChIKey: SJCQQPGESCZPKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-butyl-3-phenylpropanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-butyl-3-phenylpropanamide hydrochloride
• Synonyms: 2-Amino-N-butyl-3-phenylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562380
• PubChem SID: 162054078
• PubChem CID: 53409089

CALCULATED PROPERTIES

• Acid pKa: 15.967467
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.57881486
• LogD (pH = 7.4): 1.1149561
• Log P: 1.8182476
• Molar Refractivity: 65.7088 cm^3
• Polarizability: 25.964357 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false