3-phenylazepane

• ChemBase ID: 117099
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: N1CC(c2ccccc2)CCCC1
• Canonical SMILES: C1CCCC(CN1)c1ccccc1
• InChI: InChI=1S/C12H17N/c1-2-6-11(7-3-1)12-8-4-5-9-13-10-12/h1-3,6-7,12-13H,4-5,8-10H2
• InChIKey: LLRVWGRIEDLUHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylazepane
• IUPAC Traditional name: 3-phenylazepane
• Synonyms: 3-phenylazepane

Database IDs

• MDL Number: MFCD20690446
• PubChem SID: 162102728
• PubChem CID: 23626371

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.63097405
• LogD (pH = 7.4): -0.18054071
• Log P: 2.6008332
• Molar Refractivity: 56.003 cm^3
• Polarizability: 22.158438 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

Product Information

• Purity: 95%