2-(azepane-1-carbonyl)aniline

• ChemBase ID: 21559
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(c1c(N)cccc1)N1CCCCCC1
• Canonical SMILES: Nc1ccccc1C(=O)N1CCCCCC1
• InChI: InChI=1S/C13H18N2O/c14-12-8-4-3-7-11(12)13(16)15-9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-10,14H2
• InChIKey: IYVSAXXHASZZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepane-1-carbonyl)aniline
• IUPAC Traditional name: 2-(azepane-1-carbonyl)aniline
• Synonyms: (2-Aminophenyl)(1-azepanyl)methanone; 2-(1-azepanylcarbonyl)aniline; 2-(azepan-1-ylcarbonyl)aniline

Database IDs

• CAS Number: 159180-54-8
• MDL Number: MFCD01238548
• PubChem SID: 160984866
• PubChem CID: 726247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.386238
• LogD (pH = 7.4): 2.3872344
• Log P: 2.387247
• Molar Refractivity: 66.3732 cm^3
• Polarizability: 24.619951 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.642

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%