N-[3-(aminomethyl)phenyl]cyclopropanecarboxamide

• ChemBase ID: 252279
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C(=O)(C1CC1)Nc1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)NC(=O)C1CC1
• InChI: InChI=1S/C11H14N2O/c12-7-8-2-1-3-10(6-8)13-11(14)9-4-5-9/h1-3,6,9H,4-5,7,12H2,(H,13,14)
• InChIKey: JNRHHFULEHNVFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444256
• PubChem SID: 164308189
• PubChem CID: 16227143

CALCULATED PROPERTIES

• Acid pKa: 13.952455
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8166567
• LogD (pH = 7.4): -0.5908024
• Log P: 1.1165209
• Molar Refractivity: 56.7936 cm^3
• Polarizability: 21.525818 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 0.467

Product Information

• Purity: 95%