2-amino-N-benzylpropanamide hydrochloride

• ChemBase ID: 49904
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: C(=O)(NCc1ccccc1)C(N)C.Cl
• Canonical SMILES: CC(C(=O)NCc1ccccc1)N.Cl
• InChI: InChI=1S/C10H14N2O.ClH/c1-8(11)10(13)12-7-9-5-3-2-4-6-9;/h2-6,8H,7,11H2,1H3,(H,12,13);1H
• InChIKey: PPUOUGQOZUEYFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-benzylpropanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-benzylpropanamide hydrochloride
• Synonyms: 2-Amino-N-benzylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13195941
• PubChem SID: 162054667
• PubChem CID: 22492014

CALCULATED PROPERTIES

• Acid pKa: 15.6392565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0916247
• LogD (pH = 7.4): -0.46420306
• Log P: 0.56249523
• Molar Refractivity: 51.8288 cm^3
• Polarizability: 20.428343 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.585

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%