3,5-dimethylazepane

• ChemBase ID: 235740
• Molecular Formular: C8H17N
• Molecular Mass: 127.22728
• Monoisotopic Mass: 127.13609955
• SMILES: N1CC(CC(CC1)C)C
• Canonical SMILES: CC1CNCCC(C1)C
• InChI: InChI=1S/C8H17N/c1-7-3-4-9-6-8(2)5-7/h7-9H,3-6H2,1-2H3
• InChIKey: JUFCUCAZFRNTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylazepane
• IUPAC Traditional name: 3,5-dimethylazepane
• Synonyms: 3,5-dimethylazepane

Database IDs

• MDL Number: MFCD22196442
• PubChem SID: 164291650
• PubChem CID: 21479330

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4840188
• LogD (pH = 7.4): -1.2508603
• Log P: 1.7540482
• Molar Refractivity: 40.4566 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.532

Product Information

• Purity: 95%