N-(4-amino-2-methoxyphenyl)cyclopentanecarboxamide

• ChemBase ID: 45501
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(Nc1c(cc(N)cc1)OC)C1CCCC1
• Canonical SMILES: COc1cc(N)ccc1NC(=O)C1CCCC1
• InChI: InChI=1S/C13H18N2O2/c1-17-12-8-10(14)6-7-11(12)15-13(16)9-4-2-3-5-9/h6-9H,2-5,14H2,1H3,(H,15,16)
• InChIKey: FBGHZSNLVPMPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methoxyphenyl)cyclopentanecarboxamide
• IUPAC Traditional name: N-(4-amino-2-methoxyphenyl)cyclopentanecarboxamide
• Synonyms: N-(4-Amino-2-methoxyphenyl)cyclopentanecarboxamide

Database IDs

• MDL Number: MFCD09048413
• PubChem SID: 162050264
• PubChem CID: 16775978

CALCULATED PROPERTIES

• Acid pKa: 13.254339
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8861332
• LogD (pH = 7.4): 1.8932011
• Log P: 1.8932925
• Molar Refractivity: 68.6858 cm^3
• Polarizability: 25.504454 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false