1-(2-methylphenyl)-1,4-diazepane

• ChemBase ID: 307046
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(c2c(C)cccc2)CCCNCC1
• Canonical SMILES: Cc1ccccc1N1CCNCCC1
• InChI: InChI=1S/C12H18N2/c1-11-5-2-3-6-12(11)14-9-4-7-13-8-10-14/h2-3,5-6,13H,4,7-10H2,1H3
• InChIKey: YHUAEMGXOVDDIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 326860-05-3
• MDL Number: MFCD08059821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0781523
• LogD (pH = 7.4): -0.133362
• Log P: 2.1187425
• Molar Refractivity: 61.1486 cm^3
• Polarizability: 23.271416 Å^3
• Polar Surface Area: 15.27 Å^2