2-(3,4-dimethylphenyl)azepane

• ChemBase ID: 19433
• Molecular Formular: C14H21N
• Molecular Mass: 203.32324
• Monoisotopic Mass: 203.16739968
• SMILES: C1C(NCCCC1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)C1CCCCCN1
• InChI: InChI=1S/C14H21N/c1-11-7-8-13(10-12(11)2)14-6-4-3-5-9-15-14/h7-8,10,14-15H,3-6,9H2,1-2H3
• InChIKey: KSKVAARLNUFARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenyl)azepane
• IUPAC Traditional name: 2-(3,4-dimethylphenyl)azepane
• Synonyms: 2-(3,4-Dimethylphenyl)azepane

Database IDs

• MDL Number: MFCD05190468
• PubChem SID: 160982740
• PubChem CID: 4715277

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6890728
• LogD (pH = 7.4): 1.3092539
• Log P: 3.9131393
• Molar Refractivity: 65.8016 cm^3
• Polarizability: 25.768047 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