N-(3-aminophenyl)-2-(hexyloxy)benzamide

• ChemBase ID: 22668
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: C(=O)(c1c(OCCCCCC)cccc1)Nc1cc(N)ccc1
• Canonical SMILES: CCCCCCOc1ccccc1C(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C19H24N2O2/c1-2-3-4-7-13-23-18-12-6-5-11-17(18)19(22)21-16-10-8-9-15(20)14-16/h5-6,8-12,14H,2-4,7,13,20H2,1H3,(H,21,22)
• InChIKey: FBUBKLPZGOHGNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-(hexyloxy)benzamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-(hexyloxy)benzamide
• Synonyms: N-(3-Aminophenyl)-2-(hexyloxy)benzamide

Database IDs

• MDL Number: MFCD09997096
• PubChem SID: 160985975
• PubChem CID: 28306300

CALCULATED PROPERTIES

• Acid pKa: 12.507725
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.283226
• LogD (pH = 7.4): 4.2914605
• Log P: 4.2915697
• Molar Refractivity: 95.8307 cm^3
• Polarizability: 35.81056 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false