N-[3-(aminomethyl)phenyl]butanamide

• ChemBase ID: 258580
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(Nc1cc(CN)ccc1)CCC
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)CN
• InChI: InChI=1S/C11H16N2O/c1-2-4-11(14)13-10-6-3-5-9(7-10)8-12/h3,5-7H,2,4,8,12H2,1H3,(H,13,14)
• InChIKey: IBKRIBSFDHCCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]butanamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]butanamide
• Synonyms: N-[3-(aminomethyl)phenyl]butanamide

Database IDs

• MDL Number: MFCD09807168
• PubChem SID: 164314490
• PubChem CID: 20117780

CALCULATED PROPERTIES

• Acid pKa: 14.114099
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4514157
• LogD (pH = 7.4): -0.22580019
• Log P: 1.4818292
• Molar Refractivity: 58.6223 cm^3
• Polarizability: 22.258848 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.171

Product Information

• Purity: 95%