2-methylazepane hydrochloride

• ChemBase ID: 169712
• Molecular Formular: C7H16ClN
• Molecular Mass: 149.66164
• Monoisotopic Mass: 149.0971272
• SMILES: C1CCC(NCC1)C.Cl
• Canonical SMILES: CC1CCCCCN1.Cl
• InChI: InChI=1S/C7H15N.ClH/c1-7-5-3-2-4-6-8-7;/h7-8H,2-6H2,1H3;1H
• InChIKey: BYKPDCIMYRNMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylazepane hydrochloride
• IUPAC Traditional name: 2-methylazepane hydrochloride
• Synonyms: 2-Methylhexamethylenimine Hydrochloride; Hexahydro-2-methyl-1H-azepine Hydrochloride

Database IDs

• CAS Number: 30796-90-8
• PubChem SID: 162263844
• PubChem CID: 66594980

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7190995
• LogD (pH = 7.4): -1.4709504
• Log P: 1.5186313
• Molar Refractivity: 35.8552 cm^3
• Polarizability: 14.445701 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H294130

A 2-substituted hexahydro azepine.

REFERENCES

• Boyer, J.H. et al.: J. Am. Chem. Soc., 77, 3287 (1955)