1-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 307318
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: N1(c2cc(ncc2)C)CCCNCC1
• Canonical SMILES: Cc1nccc(c1)N1CCNCCC1
• InChI: InChI=1S/C11H17N3/c1-10-9-11(3-5-13-10)14-7-2-4-12-6-8-14/h3,5,9,12H,2,4,6-8H2,1H3
• InChIKey: IZLOJOPPJPNMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 1-(2-methylpyridin-4-yl)-1,4-diazepane

Database IDs

• CAS Number: 936940-48-6
• MDL Number: MFCD09864326

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1165915
• LogD (pH = 7.4): -2.9160933
• Log P: 0.51901877
• Molar Refractivity: 58.542 cm^3
• Polarizability: 22.34123 Å^3
• Polar Surface Area: 28.16 Å^2