1-(cyclohexylmethyl)-1,4-diazepane

• ChemBase ID: 261410
• Molecular Formular: C12H24N2
• Molecular Mass: 196.33236
• Monoisotopic Mass: 196.19394878
• SMILES: N1(CC2CCCCC2)CCCNCC1
• Canonical SMILES: C1CCC(CC1)CN1CCNCCC1
• InChI: InChI=1S/C12H24N2/c1-2-5-12(6-3-1)11-14-9-4-7-13-8-10-14/h12-13H,1-11H2
• InChIKey: MBOYHABMLRNQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09941519
• PubChem SID: 164317320
• PubChem CID: 24702363

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5316944
• LogD (pH = 7.4): -1.3707315
• Log P: 1.828484
• Molar Refractivity: 61.3539 cm^3
• Polarizability: 24.457176 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 63°C
• Hydrophobicity(logP): 2.571

Product Information

• Purity: 95%