N-[4-(aminomethyl)phenyl]-2-methylpropanamide hydrochloride

• ChemBase ID: 256065
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: C(=O)(Nc1ccc(cc1)CN)C(C)C.Cl
• Canonical SMILES: NCc1ccc(cc1)NC(=O)C(C)C.Cl
• InChI: InChI=1S/C11H16N2O.ClH/c1-8(2)11(14)13-10-5-3-9(7-12)4-6-10;/h3-6,8H,7,12H2,1-2H3,(H,13,14);1H
• InChIKey: WJRAOEWPVIFQSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(aminomethyl)phenyl]-2-methylpropanamide hydrochloride
• IUPAC Traditional name: N-[4-(aminomethyl)phenyl]-2-methylpropanamide hydrochloride
• Synonyms: N-[4-(aminomethyl)phenyl]-2-methylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD10686738
• PubChem SID: 164311975
• PubChem CID: 42935511

CALCULATED PROPERTIES

• Acid pKa: 14.045972
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4055226
• LogD (pH = 7.4): -0.4496849
• Log P: 1.5802467
• Molar Refractivity: 58.5958 cm^3
• Polarizability: 22.258783 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 0.951

Product Information

• Purity: 95%