3-(pyrrolidin-1-yl)azepane

• ChemBase ID: 267136
• Molecular Formular: C10H20N2
• Molecular Mass: 168.2792
• Monoisotopic Mass: 168.16264865
• SMILES: N1(C2CNCCCC2)CCCC1
• Canonical SMILES: C1CNCC(CC1)N1CCCC1
• InChI: InChI=1S/C10H20N2/c1-2-6-11-9-10(5-1)12-7-3-4-8-12/h10-11H,1-9H2
• InChIKey: WAEIGZMDLGOBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)azepane
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)azepane
• Synonyms: 3-(pyrrolidin-1-yl)azepane

Database IDs

• MDL Number: MFCD10008732
• PubChem SID: 164323046
• PubChem CID: 566632

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.2892685
• LogD (pH = 7.4): -2.1124663
• Log P: 1.1416967
• Molar Refractivity: 52.0657 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%