4-ethyl-4-methylazepane

• ChemBase ID: 235867
• Molecular Formular: C9H19N
• Molecular Mass: 141.25386
• Monoisotopic Mass: 141.15174961
• SMILES: N1CCC(CC)(C)CCC1
• Canonical SMILES: CCC1(C)CCNCCC1
• InChI: InChI=1S/C9H19N/c1-3-9(2)5-4-7-10-8-6-9/h10H,3-8H2,1-2H3
• InChIKey: QNGRDGNCWCJLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-4-methylazepane
• IUPAC Traditional name: 4-ethyl-4-methylazepane
• Synonyms: 4-ethyl-4-methylazepane

Database IDs

• MDL Number: MFCD19226127
• PubChem SID: 164291777
• PubChem CID: 55299291

CALCULATED PROPERTIES

• Molar Refractivity: 45.0611 cm^3
• Polarizability: 18.13941 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1028783
• LogD (pH = 7.4): -0.80667275
• Log P: 2.1336913

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.061

Product Information

• Purity: 95%