N-(5-amino-2-methoxyphenyl)cyclobutanecarboxamide

• ChemBase ID: 45483
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(Nc1cc(N)ccc1OC)C1CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)C1CCC1)N
• InChI: InChI=1S/C12H16N2O2/c1-16-11-6-5-9(13)7-10(11)14-12(15)8-3-2-4-8/h5-8H,2-4,13H2,1H3,(H,14,15)
• InChIKey: VBZFUNPPQXGESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)cyclobutanecarboxamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)cyclobutanecarboxamide

Database IDs

• MDL Number: MFCD09046190
• PubChem SID: 162050246
• PubChem CID: 16773818

CALCULATED PROPERTIES

• Acid pKa: 12.308622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3827066
• LogD (pH = 7.4): 1.4478213
• Log P: 1.4487238
• Molar Refractivity: 64.0848 cm^3
• Polarizability: 23.66521 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