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

• ChemBase ID: 47747
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: c1(N2CCCCCC2)c(cc(cc1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)N1CCCCCC1
• InChI: InChI=1S/C12H17ClN2/c13-11-9-10(14)5-6-12(11)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2
• InChIKey: LIAOLOQHONGCKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-yl)-3-chloroaniline
• IUPAC Traditional name: 4-(azepan-1-yl)-3-chloroaniline
• Synonyms: 4-(1-Azepanyl)-3-chloroaniline

Database IDs

• CAS Number: 915921-17-4
• MDL Number: MFCD08691842
• PubChem SID: 162052510
• PubChem CID: 16773353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9514484
• LogD (pH = 7.4): 3.1481519
• Log P: 3.151343
• Molar Refractivity: 66.7348 cm^3
• Polarizability: 24.792639 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