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

• ChemBase ID: 119970
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(=O)(c1cc(c(cc1)OC)N)NCC(C)C
• Canonical SMILES: COc1ccc(cc1N)C(=O)NCC(C)C
• InChI: InChI=1S/C12H18N2O2/c1-8(2)7-14-12(15)9-4-5-11(16-3)10(13)6-9/h4-6,8H,7,13H2,1-3H3,(H,14,15)
• InChIKey: MRFCFKIZGIGBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methoxy-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 3-amino-4-methoxy-N-(2-methylpropyl)benzamide
• Synonyms: 3-amino-N-isobutyl-4-methoxybenzamide

Database IDs

• PubChem SID: 162108244
• PubChem CID: 16775401

CALCULATED PROPERTIES

• Acid pKa: 15.211321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.302533
• LogD (pH = 7.4): 1.3052336
• Log P: 1.3052682
• Molar Refractivity: 64.9409 cm^3
• Polarizability: 24.185907 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true