N-(5-amino-2-methoxyphenyl)-4-(3-methylbutoxy)benzamide

• ChemBase ID: 22883
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: C(=O)(Nc1cc(N)ccc1OC)c1ccc(cc1)OCCC(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccc(cc1)OCCC(C)C)N
• InChI: InChI=1S/C19H24N2O3/c1-13(2)10-11-24-16-7-4-14(5-8-16)19(22)21-17-12-15(20)6-9-18(17)23-3/h4-9,12-13H,10-11,20H2,1-3H3,(H,21,22)
• InChIKey: AMNRSZSDINMZCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-4-(3-methylbutoxy)benzamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-4-(3-methylbutoxy)benzamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-4-(isopentyloxy)-benzamide

Database IDs

• MDL Number: MFCD09997206
• PubChem SID: 160986190
• PubChem CID: 28306455

CALCULATED PROPERTIES

• Acid pKa: 12.229838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4881763
• LogD (pH = 7.4): 3.5311959
• Log P: 3.5317802
• Molar Refractivity: 97.6405 cm^3
• Polarizability: 36.475716 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false