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

• ChemBase ID: 45475
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C(=O)(Nc1c(cc(N)cc1)OC)C1CC1
• Canonical SMILES: COc1cc(N)ccc1NC(=O)C1CC1
• InChI: InChI=1S/C11H14N2O2/c1-15-10-6-8(12)4-5-9(10)13-11(14)7-2-3-7/h4-7H,2-3,12H2,1H3,(H,13,14)
• InChIKey: NSPPXYHPAKISBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09050906
• PubChem SID: 162050238
• PubChem CID: 16778418

CALCULATED PROPERTIES

• Acid pKa: 13.2543125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9977198
• LogD (pH = 7.4): 1.004073
• Log P: 1.0041552
• Molar Refractivity: 59.4838 cm^3
• Polarizability: 21.827522 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