2,6-dimethylazepane

• ChemBase ID: 279308
• Molecular Formular: C8H17N
• Molecular Mass: 127.22728
• Monoisotopic Mass: 127.13609955
• SMILES: N1CC(CCCC1C)C
• Canonical SMILES: CC1CCCC(CN1)C
• InChI: InChI=1S/C8H17N/c1-7-4-3-5-8(2)9-6-7/h7-9H,3-6H2,1-2H3
• InChIKey: VLFIHSMLNPGTQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylazepane
• IUPAC Traditional name: 2,6-dimethylazepane
• Synonyms: 2,6-dimethylazepane

Database IDs

• MDL Number: MFCD19226773
• PubChem SID: 164335218
• PubChem CID: 54595234

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3552043
• LogD (pH = 7.4): -1.1571174
• Log P: 1.8836042
• Molar Refractivity: 40.3268 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%