N-[3-(aminomethyl)phenyl]propanamide

• ChemBase ID: 259192
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(Nc1cc(CN)ccc1)CC
• Canonical SMILES: CCC(=O)Nc1cccc(c1)CN
• InChI: InChI=1S/C10H14N2O/c1-2-10(13)12-9-5-3-4-8(6-9)7-11/h3-6H,2,7,11H2,1H3,(H,12,13)
• InChIKey: KCLAVYCHXJNDGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045337
• PubChem SID: 164315102
• PubChem CID: 16773006

CALCULATED PROPERTIES

• Acid pKa: 14.126656
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8959888
• LogD (pH = 7.4): -0.6703894
• Log P: 1.0372604
• Molar Refractivity: 54.0213 cm^3
• Polarizability: 20.414576 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 0.642

Product Information

• Purity: 95%