2-(4-methylphenyl)azepane

• ChemBase ID: 19444
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: N1C(c2ccc(cc2)C)CCCCC1
• Canonical SMILES: Cc1ccc(cc1)C1CCCCCN1
• InChI: InChI=1S/C13H19N/c1-11-6-8-12(9-7-11)13-5-3-2-4-10-14-13/h6-9,13-14H,2-5,10H2,1H3
• InChIKey: COHNBVKUGIKOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)azepane
• IUPAC Traditional name: 2-(4-methylphenyl)azepane
• Synonyms: 2-(4-Methylphenyl)azepane

Database IDs

• CAS Number: 168890-45-7
• MDL Number: MFCD02663755
• PubChem SID: 160982751
• PubChem CID: 4688588

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.17685032
• LogD (pH = 7.4): 0.8180329
• Log P: 3.3997178
• Molar Refractivity: 60.7604 cm^3
• Polarizability: 24.002823 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false