N-[4-(aminomethyl)phenyl]butanamide

• ChemBase ID: 258506
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(Nc1ccc(cc1)CN)CCC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CN
• InChI: InChI=1S/C11H16N2O/c1-2-3-11(14)13-10-6-4-9(8-12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H,13,14)
• InChIKey: MFCHTXFKGHYLIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(aminomethyl)phenyl]butanamide
• IUPAC Traditional name: N-[4-(aminomethyl)phenyl]butanamide
• Synonyms: N-[4-(aminomethyl)phenyl]butanamide

Database IDs

• MDL Number: MFCD09807005
• PubChem SID: 164314416
• PubChem CID: 20114658

CALCULATED PROPERTIES

• Acid pKa: 14.1847925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5039625
• LogD (pH = 7.4): -0.54829514
• Log P: 1.4818292
• Molar Refractivity: 58.6223 cm^3
• Polarizability: 22.258808 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.171

Product Information

• Purity: 95%