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

• ChemBase ID: 250547
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: c1(n(ccc1)C)C1NCCC(CC1)C
• Canonical SMILES: CC1CCNC(CC1)c1cccn1C
• InChI: InChI=1S/C12H20N2/c1-10-5-6-11(13-8-7-10)12-4-3-9-14(12)2/h3-4,9-11,13H,5-8H2,1-2H3
• InChIKey: PBOFPZWAILWPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(1-methyl-1H-pyrrol-2-yl)azepane
• IUPAC Traditional name: 5-methyl-2-(1-methylpyrrol-2-yl)azepane
• Synonyms: 5-methyl-2-(1-methyl-1H-pyrrol-2-yl)azepane

Database IDs

• MDL Number: MFCD07352300
• PubChem SID: 164306457
• PubChem CID: 16226779

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7833203
• LogD (pH = 7.4): 0.27110323
• Log P: 2.3968768
• Molar Refractivity: 59.8008 cm^3
• Polarizability: 23.507471 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 2.643

Product Information

• Purity: 95%