1,6-dimethyl-1,4-diazepane

• ChemBase ID: 270354
• Molecular Formular: C7H16N2
• Molecular Mass: 128.21534
• Monoisotopic Mass: 128.13134852
• SMILES: N1(CC(CNCC1)C)C
• Canonical SMILES: CC1CNCCN(C1)C
• InChI: InChI=1S/C7H16N2/c1-7-5-8-3-4-9(2)6-7/h7-8H,3-6H2,1-2H3
• InChIKey: SFCRWIPFNLBDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-1,4-diazepane
• IUPAC Traditional name: 1,6-dimethyl-1,4-diazepane
• Synonyms: 1,6-dimethyl-1,4-diazepane

Database IDs

• MDL Number: MFCD14690051
• PubChem SID: 164326264
• PubChem CID: 50987799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.213929
• LogD (pH = 7.4): -3.0972612
• Log P: 0.1935244
• Molar Refractivity: 40.0253 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.27

Product Information

• Purity: 95%