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

• ChemBase ID: 45488
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(Nc1c(cc(N)cc1)OC)C1CCC1
• Canonical SMILES: COc1cc(N)ccc1NC(=O)C1CCC1
• InChI: InChI=1S/C12H16N2O2/c1-16-11-7-9(13)5-6-10(11)14-12(15)8-3-2-4-8/h5-8H,2-4,13H2,1H3,(H,14,15)
• InChIKey: NCZAZMNYJBDQSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09043953
• PubChem SID: 162050251
• PubChem CID: 16771649

CALCULATED PROPERTIES

• Acid pKa: 13.254339
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4419127
• LogD (pH = 7.4): 1.4486369
• Log P: 1.4487238
• Molar Refractivity: 64.0848 cm^3
• Polarizability: 23.665405 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