3-(4-methylphenyl)azepane

• ChemBase ID: 117105
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: N1CC(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1CCCCNC1
• InChI: InChI=1S/C13H19N/c1-11-5-7-12(8-6-11)13-4-2-3-9-14-10-13/h5-8,13-14H,2-4,9-10H2,1H3
• InChIKey: MNMJBKBAWZQKIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)azepane
• IUPAC Traditional name: 3-(4-methylphenyl)azepane
• Synonyms: 3-(4-methylphenyl)azepane

Database IDs

• MDL Number: MFCD21092016
• PubChem SID: 162102152
• PubChem CID: 56724847

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.11801674
• LogD (pH = 7.4): 0.31964847
• Log P: 3.1142545
• Molar Refractivity: 61.0442 cm^3
• Polarizability: 23.923418 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.904

Product Information

• Purity: 95%