2-(azepan-1-yl)-3-chloroaniline

• ChemBase ID: 47615
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: c1(N2CCCCCC2)c(N)cccc1Cl
• Canonical SMILES: Nc1cccc(c1N1CCCCCC1)Cl
• InChI: InChI=1S/C12H17ClN2/c13-10-6-5-7-11(14)12(10)15-8-3-1-2-4-9-15/h5-7H,1-4,8-9,14H2
• InChIKey: YSVDTHKLBWGWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-3-chloroaniline
• IUPAC Traditional name: 2-(azepan-1-yl)-3-chloroaniline
• Synonyms: 2-(1-Azepanyl)-3-chloroaniline

Database IDs

• MDL Number: MFCD08700273
• PubChem SID: 162052378
• PubChem CID: 16771893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.147274
• LogD (pH = 7.4): 3.1512916
• Log P: 3.151343
• Molar Refractivity: 66.7348 cm^3
• Polarizability: 24.793835 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false