1-(aminomethyl)-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide

• ChemBase ID: 285475
• Molecular Formular: C15H22N2O
• Molecular Mass: 246.34798
• Monoisotopic Mass: 246.17321333
• SMILES: C(=O)(C1(CN)CCCC1)Nc1cc(c(cc1)C)C
• Canonical SMILES: NCC1(CCCC1)C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C15H22N2O/c1-11-5-6-13(9-12(11)2)17-14(18)15(10-16)7-3-4-8-15/h5-6,9H,3-4,7-8,10,16H2,1-2H3,(H,17,18)
• InChIKey: XLYRKCLFVNYICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-(aminomethyl)-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide
• Synonyms: 1-(aminomethyl)-N-(3,4-dimethylphenyl)cyclopentane-1-carboxamide

Database IDs

• MDL Number: MFCD16541442
• PubChem SID: 180671006
• PubChem CID: 61830027

CALCULATED PROPERTIES

• Acid pKa: 14.169746
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.13351253
• LogD (pH = 7.4): 1.3280816
• Log P: 3.0750937
• Molar Refractivity: 75.5378 cm^3
• Polarizability: 28.749792 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 3.006

Product Information

• Purity: 95%