3,3,6-trimethylazepane hydrochloride

• ChemBase ID: 169709
• Molecular Formular: C9H20ClN
• Molecular Mass: 177.7148
• Monoisotopic Mass: 177.12842733
• SMILES: C1CC(CNCC1C)(C)C.Cl
• Canonical SMILES: CC1CNCC(CC1)(C)C.Cl
• InChI: InChI=1S/C9H19N.ClH/c1-8-4-5-9(2,3)7-10-6-8;/h8,10H,4-7H2,1-3H3;1H
• InChIKey: DCDLUIAHEFCIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,6-trimethylazepane hydrochloride
• IUPAC Traditional name: 3,3,6-trimethylazepane hydrochloride
• Synonyms: Hexahydro-3,3,5-trimethyl-1H-azepine Hydrochloride

Database IDs

• CAS Number: 86404-45-7
• PubChem SID: 162263841
• PubChem CID: 71317116

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0283694
• LogD (pH = 7.4): -0.80929923
• Log P: 2.210003
• Molar Refractivity: 44.7777 cm^3
• Polarizability: 18.13941 Å^3
• Polar Surface Area: 12.03 Å^2

DETAILS

Toronto Research Chemicals - H294115

A tri-alkyl substituted hexahydro azepine.