N-(3-amino-2-methylphenyl)cyclobutanecarboxamide

• ChemBase ID: 45478
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)C1CCC1
• Canonical SMILES: O=C(C1CCC1)Nc1cccc(c1C)N
• InChI: InChI=1S/C12H16N2O/c1-8-10(13)6-3-7-11(8)14-12(15)9-4-2-5-9/h3,6-7,9H,2,4-5,13H2,1H3,(H,14,15)
• InChIKey: XZCAEUYEXHCYQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)cyclobutanecarboxamide
• Synonyms: N-(3-Amino-2-methylphenyl)cyclobutanecarboxamide

Database IDs

• MDL Number: MFCD09042828
• PubChem SID: 162050241
• PubChem CID: 16770544

CALCULATED PROPERTIES

• Acid pKa: 14.127511
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1085298
• LogD (pH = 7.4): 2.1196725
• Log P: 2.1198165
• Molar Refractivity: 62.6628 cm^3
• Polarizability: 22.907238 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false