4-amino-N-cyclopentyl-3-methylbenzamide

• ChemBase ID: 264476
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(c1cc(c(cc1)N)C)NC1CCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)N)NC1CCCC1
• InChI: InChI=1S/C13H18N2O/c1-9-8-10(6-7-12(9)14)13(16)15-11-4-2-3-5-11/h6-8,11H,2-5,14H2,1H3,(H,15,16)
• InChIKey: RTMCPXKOVLXCEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-cyclopentyl-3-methylbenzamide
• IUPAC Traditional name: 4-amino-N-cyclopentyl-3-methylbenzamide
• Synonyms: 4-amino-N-cyclopentyl-3-methylbenzamide

Database IDs

• MDL Number: MFCD09045629
• PubChem SID: 164320386
• PubChem CID: 16773289

CALCULATED PROPERTIES

• Acid pKa: 15.926966
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.084024
• LogD (pH = 7.4): 2.086725
• Log P: 2.0867596
• Molar Refractivity: 66.1879 cm^3
• Polarizability: 24.540773 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.875

Product Information

• Purity: 95%