2-(2-methylpropyl)azepane hydrochloride

• ChemBase ID: 169703
• Molecular Formular: C10H22ClN
• Molecular Mass: 191.74138
• Monoisotopic Mass: 191.14407739
• SMILES: Cl.C1CCC(NCC1)CC(C)C
• Canonical SMILES: CC(CC1CCCCCN1)C.Cl
• InChI: InChI=1S/C10H21N.ClH/c1-9(2)8-10-6-4-3-5-7-11-10;/h9-11H,3-8H2,1-2H3;1H
• InChIKey: FODROEQYRFKKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropyl)azepane hydrochloride
• IUPAC Traditional name: 2-(2-methylpropyl)azepane hydrochloride
• Synonyms: Hexahydro-2-(2-methylpropyl)-1H-azepine Hydrochloride; Hexahydro-2-isobutyl-1H-azepine Hydrochloride

Database IDs

• PubChem SID: 162263835
• PubChem CID: 71317110

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.46610782
• LogD (pH = 7.4): -0.27003875
• Log P: 2.7727416
• Molar Refractivity: 49.5288 cm^3
• Polarizability: 19.986317 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H294060

A 2-substituted hexahydro azepine.