5,5-dimethyl-2-(pyridin-4-yl)azepane hydrochloride

• ChemBase ID: 169917
• Molecular Formular: C13H21ClN2
• Molecular Mass: 240.77224
• Monoisotopic Mass: 240.13932636
• SMILES: c1(ccncc1)C1CCC(CCN1)(C)C.Cl
• Canonical SMILES: CC1(C)CCNC(CC1)c1ccncc1.Cl
• InChI: InChI=1S/C13H20N2.ClH/c1-13(2)6-3-12(15-10-7-13)11-4-8-14-9-5-11;/h4-5,8-9,12,15H,3,6-7,10H2,1-2H3;1H
• InChIKey: HOSBXCOGWSZJRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-(pyridin-4-yl)azepane hydrochloride
• IUPAC Traditional name: 5,5-dimethyl-2-(pyridin-4-yl)azepane hydrochloride
• Synonyms: Hexahydro-5,5-dimethyl-2-(4-pyridinyl)-1H-azepine Hydrochloride

Database IDs

• PubChem SID: 162264049
• PubChem CID: 71317223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.94662744
• LogD (pH = 7.4): -0.04456782
• Log P: 2.2556903
• Molar Refractivity: 62.586 cm^3
• Polarizability: 24.988182 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H293955

A 2,5-substituted hexahydro azepine derivative.