4-(propan-2-yl)azepane

• ChemBase ID: 274969
• Molecular Formular: C9H19N
• Molecular Mass: 141.25386
• Monoisotopic Mass: 141.15174961
• SMILES: N1CCC(C(C)C)CCC1
• Canonical SMILES: CC(C1CCNCCC1)C
• InChI: InChI=1S/C9H19N/c1-8(2)9-4-3-6-10-7-5-9/h8-10H,3-7H2,1-2H3
• InChIKey: PERQRFSWSFUTEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)azepane
• IUPAC Traditional name: 4-isopropylazepane
• Synonyms: 4-(propan-2-yl)azepane

Database IDs

• MDL Number: MFCD18839038
• PubChem SID: 164330879
• PubChem CID: 19964977

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1159298
• LogD (pH = 7.4): -0.8206457
• Log P: 2.1206632
• Molar Refractivity: 45.1346 cm^3
• Polarizability: 18.13941 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.941

Product Information

• Purity: 95%