N-[3-(aminomethyl)phenyl]cyclopentanecarboxamide

• ChemBase ID: 261273
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(Nc1cc(CN)ccc1)C1CCCC1
• Canonical SMILES: NCc1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C13H18N2O/c14-9-10-4-3-7-12(8-10)15-13(16)11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6,9,14H2,(H,15,16)
• InChIKey: IJANKGMHOUKLIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046755
• PubChem SID: 164317183
• PubChem CID: 16774375

CALCULATED PROPERTIES

• Acid pKa: 13.952487
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9275194
• LogD (pH = 7.4): 0.2983349
• Log P: 2.0056581
• Molar Refractivity: 65.9956 cm^3
• Polarizability: 25.213737 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.585

Product Information

• Purity: 95%