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

• ChemBase ID: 45479
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C(=O)(Nc1cc(N)ccc1C)C1CCC1
• Canonical SMILES: O=C(C1CCC1)Nc1cc(N)ccc1C
• InChI: InChI=1S/C12H16N2O/c1-8-5-6-10(13)7-11(8)14-12(15)9-3-2-4-9/h5-7,9H,2-4,13H2,1H3,(H,14,15)
• InChIKey: BYGRMXGFZIDTLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044855
• PubChem SID: 162050242
• PubChem CID: 16772535

CALCULATED PROPERTIES

• Acid pKa: 14.074551
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0843008
• LogD (pH = 7.4): 2.1193504
• Log P: 2.1198165
• Molar Refractivity: 62.6628 cm^3
• Polarizability: 22.906382 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