1-cyclopentyl-1,4-diazepane

• ChemBase ID: 277565
• Molecular Formular: C10H20N2
• Molecular Mass: 168.2792
• Monoisotopic Mass: 168.16264865
• SMILES: N1(C2CCCC2)CCCNCC1
• Canonical SMILES: N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C10H20N2/c1-2-5-10(4-1)12-8-3-6-11-7-9-12/h10-11H,1-9H2
• InChIKey: DPTJLUGTAUOTFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-1,4-diazepane
• IUPAC Traditional name: 1-cyclopentyl-1,4-diazepane
• Synonyms: 1-cyclopentyl-1,4-diazepane

Database IDs

• CAS Number: 245070-83-1
• MDL Number: MFCD09728928
• PubChem SID: 164333475
• PubChem CID: 16782230

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2218113
• LogD (pH = 7.4): -2.1516905
• Log P: 1.0689027
• Molar Refractivity: 52.0221 cm^3
• Polarizability: 20.7646 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.303

Product Information

• Purity: 95%