3-amino-N-cyclopropyl-4-methylbenzamide

• ChemBase ID: 258788
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C(=O)(NC1CC1)c1cc(c(cc1)C)N
• Canonical SMILES: O=C(c1ccc(c(c1)N)C)NC1CC1
• InChI: InChI=1S/C11H14N2O/c1-7-2-3-8(6-10(7)12)11(14)13-9-4-5-9/h2-3,6,9H,4-5,12H2,1H3,(H,13,14)
• InChIKey: NLESBTVHGWTLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-cyclopropyl-4-methylbenzamide
• IUPAC Traditional name: 3-amino-N-cyclopropyl-4-methylbenzamide
• Synonyms: 3-amino-N-cyclopropyl-4-methylbenzamide

Database IDs

• MDL Number: MFCD09042800
• PubChem SID: 164314698
• PubChem CID: 11983854

CALCULATED PROPERTIES

• Acid pKa: 15.46848
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1957211
• LogD (pH = 7.4): 1.1975982
• Log P: 1.1976222
• Molar Refractivity: 56.9859 cm^3
• Polarizability: 20.85851 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.757

Product Information

• Purity: 95%