cyclohexane-1,4-diamine

• ChemBase ID: 251295
• Molecular Formular: C6H14N2
• Molecular Mass: 114.18876
• Monoisotopic Mass: 114.11569846
• SMILES: NC1CCC(N)CC1
• Canonical SMILES: NC1CCC(CC1)N
• InChI: InChI=1S/C6H14N2/c7-5-1-2-6(8)4-3-5/h5-6H,1-4,7-8H2
• InChIKey: VKIRRGRTJUUZHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexane-1,4-diamine
• IUPAC Traditional name: 1,4-diaminocyclohexane
• Synonyms: trans-1,4-Diaminocyclohexane; cyclohexane-1,4-diamine

Database IDs

• CAS Number: 2615-25-0; 3114-70-3
• MDL Number: MFCD00075174; MFCD00035862
• PubChem SID: 164307205
• PubChem CID: 18374

CALCULATED PROPERTIES

• Log P: -0.31978866
• Molar Refractivity: 34.26 cm^3
• Polarizability: 14.118806 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.3753004
• LogD (pH = 7.4): -5.7932377

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): -0.62

Product Information

• Purity: 95%; 95+%; 97%