3-amino-4-(dimethylamino)-N-(2-methylpropyl)benzamide

• ChemBase ID: 123777
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: C(=O)(c1cc(c(cc1)N(C)C)N)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1ccc(c(c1)N)N(C)C)C
• InChI: InChI=1S/C13H21N3O/c1-9(2)8-15-13(17)10-5-6-12(16(3)4)11(14)7-10/h5-7,9H,8,14H2,1-4H3,(H,15,17)
• InChIKey: AJINOCDCEWTINC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(dimethylamino)-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 3-amino-4-(dimethylamino)-N-(2-methylpropyl)benzamide
• Synonyms: 3-amino-4-(dimethylamino)-N-isobutylbenzamide

Database IDs

• PubChem SID: 162218130
• PubChem CID: 45496067

CALCULATED PROPERTIES

• Acid pKa: 15.839677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5677965
• LogD (pH = 7.4): 1.570943
• Log P: 1.5709833
• Molar Refractivity: 72.9063 cm^3
• Polarizability: 26.486057 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true