1-amino-N-(3,4-dimethoxyphenyl)cyclopentane-1-carboxamide

• ChemBase ID: 286106
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: C(=O)(Nc1cc(c(cc1)OC)OC)C1(N)CCCC1
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)C1(N)CCCC1
• InChI: InChI=1S/C14H20N2O3/c1-18-11-6-5-10(9-12(11)19-2)16-13(17)14(15)7-3-4-8-14/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,17)
• InChIKey: KSWAUNWWIYSNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12734590
• PubChem SID: 180671637
• PubChem CID: 60866164

CALCULATED PROPERTIES

• Acid pKa: 13.33037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2057642
• LogD (pH = 7.4): 0.34304446
• Log P: 1.5543329
• Molar Refractivity: 73.6601 cm^3
• Polarizability: 28.413456 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.372

Product Information

• Purity: 95%