N-(3-amino-2-methylphenyl)-4-tert-butylbenzamide

• ChemBase ID: 22947
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)Nc1cccc(c1C)N
• InChI: InChI=1S/C18H22N2O/c1-12-15(19)6-5-7-16(12)20-17(21)13-8-10-14(11-9-13)18(2,3)4/h5-11H,19H2,1-4H3,(H,20,21)
• InChIKey: OHAZJJCRPUVHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-4-tert-butylbenzamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-4-tert-butylbenzamide
• Synonyms: N-(3-Amino-2-methylphenyl)-4-(tert-butyl)benzamide

Database IDs

• MDL Number: MFCD09048098
• PubChem SID: 160986254
• PubChem CID: 16775663

CALCULATED PROPERTIES

• Acid pKa: 13.146783
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2867355
• LogD (pH = 7.4): 4.2945805
• Log P: 4.2946825
• Molar Refractivity: 89.999 cm^3
• Polarizability: 33.149582 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false