4-phenylazepane

• ChemBase ID: 118295
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: N1CCC(c2ccccc2)CCC1
• Canonical SMILES: N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C12H17N/c1-2-5-11(6-3-1)12-7-4-9-13-10-8-12/h1-3,5-6,12-13H,4,7-10H2
• InChIKey: AHKQOPMYYACTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylazepane
• IUPAC Traditional name: 4-phenylazepane
• Synonyms: 4-phenylazepane

Database IDs

• CAS Number: 73252-01-4; 7500-40-5
• MDL Number: MFCD08060059
• PubChem SID: 162098643
• PubChem CID: 436210
• Chemspider ID: 385780
• Wikipedia Title: 4-Phenylazepane

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7089752
• LogD (pH = 7.4): -0.25982842
• Log P: 2.5228794
• Molar Refractivity: 56.08 cm^3
• Polarizability: 22.15923 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.606
• Hydrophobicity(logP): 2.902

Product Information

• Purity: 95%; 95+%; 98%