4-methylazepane

• ChemBase ID: 58222
• Molecular Formular: C7H15N
• Molecular Mass: 113.2007
• Monoisotopic Mass: 113.12044949
• SMILES: N1CCC(C)CCC1
• Canonical SMILES: CC1CCNCCC1
• InChI: InChI=1S/C7H15N/c1-7-3-2-5-8-6-4-7/h7-8H,2-6H2,1H3
• InChIKey: WKZHYWWKUYGHKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylazepane
• IUPAC Traditional name: 4-methylazepane
• Synonyms: 4-Methylazepane; 4-Methylhexamethylenimine; 4-Methyl-1-azacycloheptane; 4-Methylazacycloheptane; Hexahydro-4-methyl-1H-azepine

Database IDs

• CAS Number: 40192-30-1
• MDL Number: MFCD12174729
• PubChem SID: 162062985
• PubChem CID: 19600416

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.847528
• LogD (pH = 7.4): -1.552651
• Log P: 1.3890754
• Molar Refractivity: 35.985 cm^3
• Polarizability: 14.445701 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.013

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - H294135

A 4-substituted hexahydro azepine.

REFERENCES

• Hiltmann, R. et al.: Arzneim.-Forsch., 24, 584 (1974)