4,4-dimethylazepane

• ChemBase ID: 279351
• Molecular Formular: C8H17N
• Molecular Mass: 127.22728
• Monoisotopic Mass: 127.13609955
• SMILES: N1CCC(C)(C)CCC1
• Canonical SMILES: CC1(C)CCNCCC1
• InChI: InChI=1S/C8H17N/c1-8(2)4-3-6-9-7-5-8/h9H,3-7H2,1-2H3
• InChIKey: UVGRQCORQQWAMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylazepane
• IUPAC Traditional name: 4,4-dimethylazepane
• Synonyms: 4,4-dimethylazepane

Database IDs

• MDL Number: MFCD20233653
• PubChem SID: 164335261
• PubChem CID: 21479113

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5474522
• LogD (pH = 7.4): -1.251451
• Log P: 1.6891226
• Molar Refractivity: 40.4601 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.532

Product Information

• Purity: 95%