2-(1-methyl-1H-pyrrol-2-yl)azepane

• ChemBase ID: 250203
• Molecular Formular: C11H18N2
• Molecular Mass: 178.27402
• Monoisotopic Mass: 178.14699859
• SMILES: c1(n(ccc1)C)C1NCCCCC1
• Canonical SMILES: Cn1cccc1C1CCCCCN1
• InChI: InChI=1S/C11H18N2/c1-13-9-5-7-11(13)10-6-3-2-4-8-12-10/h5,7,9-10,12H,2-4,6,8H2,1H3
• InChIKey: ZVMWDOYUTMVFNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-2-yl)azepane
• IUPAC Traditional name: 2-(1-methylpyrrol-2-yl)azepane
• Synonyms: 2-(1-methyl-1H-pyrrol-2-yl)azepane

Database IDs

• MDL Number: MFCD07339547
• PubChem SID: 164306113
• PubChem CID: 16226725

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0672151
• LogD (pH = 7.4): 0.005227263
• Log P: 2.1098578
• Molar Refractivity: 55.2522 cm^3
• Polarizability: 21.661222 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.124

Product Information

• Purity: 95%