N-(3-amino-2-methylphenyl)-3-(3-methylbutoxy)benzamide

• ChemBase ID: 23001
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)c1cc(OCCC(C)C)ccc1
• Canonical SMILES: CC(CCOc1cccc(c1)C(=O)Nc1cccc(c1C)N)C
• InChI: InChI=1S/C19H24N2O2/c1-13(2)10-11-23-16-7-4-6-15(12-16)19(22)21-18-9-5-8-17(20)14(18)3/h4-9,12-13H,10-11,20H2,1-3H3,(H,21,22)
• InChIKey: RPVKKXMICYOXFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-3-(3-methylbutoxy)benzamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-3-(3-methylbutoxy)benzamide
• Synonyms: N-(3-Amino-2-methylphenyl)-3-(isopentyloxy)-benzamide

Database IDs

• MDL Number: MFCD09997260
• PubChem SID: 160986308
• PubChem CID: 28306530

CALCULATED PROPERTIES

• Acid pKa: 12.899058
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1963625
• LogD (pH = 7.4): 4.202789
• Log P: 4.2028728
• Molar Refractivity: 96.2185 cm^3
• Polarizability: 35.730583 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false