5-(azepane-1-carbonyl)-2-methoxyaniline

• ChemBase ID: 121266
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(N1CCCCCC1)c1cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)C(=O)N1CCCCCC1
• InChI: InChI=1S/C14H20N2O2/c1-18-13-7-6-11(10-12(13)15)14(17)16-8-4-2-3-5-9-16/h6-7,10H,2-5,8-9,15H2,1H3
• InChIKey: VSSLCNKONSPRIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-2-methoxyaniline
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-2-methoxyaniline
• Synonyms: 5-[(azepan-1-yl)carbonyl]-2-methoxyaniline; (3-amino-4-methoxyphenyl)(azepan-1-yl)methanone

Database IDs

• MDL Number: MFCD09042681
• PubChem SID: 162215619
• PubChem CID: 16770396

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5768971
• LogD (pH = 7.4): 1.579542
• Log P: 1.5795758
• Molar Refractivity: 72.8364 cm^3
• Polarizability: 27.139347 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.891

Product Information

• Purity: 95%