N-[4-(aminomethyl)phenyl]cyclopropanecarboxamide

• ChemBase ID: 252304
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C(=O)(C1CC1)Nc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)NC(=O)C1CC1
• InChI: InChI=1S/C11H14N2O/c12-7-8-1-5-10(6-2-8)13-11(14)9-3-4-9/h1-2,5-6,9H,3-4,7,12H2,(H,13,14)
• InChIKey: NZFQLRBYHZMULN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444273
• PubChem SID: 164308214
• PubChem CID: 16227158

CALCULATED PROPERTIES

• Acid pKa: 14.020366
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8692449
• LogD (pH = 7.4): -0.9133797
• Log P: 1.1165209
• Molar Refractivity: 56.7936 cm^3
• Polarizability: 21.525778 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 0.467

Product Information

• Purity: 95%