1,3-dimethyl-1,4-diazepane

• ChemBase ID: 307602
• Molecular Formular: C7H16N2
• Molecular Mass: 128.21534
• Monoisotopic Mass: 128.13134852
• SMILES: N1(CC(NCCC1)C)C
• Canonical SMILES: CN1CCCNC(C1)C
• InChI: InChI=1S/C7H16N2/c1-7-6-9(2)5-3-4-8-7/h7-8H,3-6H2,1-2H3
• InChIKey: CPZHVHQMQBDZMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1,4-diazepane
• IUPAC Traditional name: 1,3-dimethyl-1,4-diazepane
• Synonyms: 1,3-dimethyl-1,4-diazepane

Database IDs

• CAS Number: 342614-29-3
• MDL Number: MFCD09864361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.24516
• LogD (pH = 7.4): -3.1236467
• Log P: 0.13077587
• Molar Refractivity: 40.0277 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 15.27 Å^2