3-amino-N-benzylpropanamide

• ChemBase ID: 266440
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(NCc1ccccc1)CCN
• Canonical SMILES: NCCC(=O)NCc1ccccc1
• InChI: InChI=1S/C10H14N2O/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8,11H2,(H,12,13)
• InChIKey: HUJKQHPTZJRELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-benzylpropanamide
• IUPAC Traditional name: 3-amino-N-benzylpropanamide
• Synonyms: 3-amino-N-benzylpropanamide

Database IDs

• MDL Number: MFCD09726134
• PubChem SID: 164322350
• PubChem CID: 237967

CALCULATED PROPERTIES

• Acid pKa: 15.917367
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.703359
• LogD (pH = 7.4): -1.4808049
• Log P: 0.23074375
• Molar Refractivity: 52.0343 cm^3
• Polarizability: 20.428343 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.577

Product Information

• Purity: 95%