1-(aminomethyl)cyclohexan-1-amine dihydrochloride

• ChemBase ID: 253440
• Molecular Formular: C7H18Cl2N2
• Molecular Mass: 201.13722
• Monoisotopic Mass: 200.08470395
• SMILES: C1(N)(CN)CCCCC1.Cl.Cl
• Canonical SMILES: NCC1(N)CCCCC1.Cl.Cl
• InChI: InChI=1S/C7H16N2.2ClH/c8-6-7(9)4-2-1-3-5-7;;/h1-6,8-9H2;2*1H
• InChIKey: WSIGGNHFHXPCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)cyclohexan-1-amine dihydrochloride
• IUPAC Traditional name: 1-(aminomethyl)cyclohexan-1-amine dihydrochloride
• Synonyms: (1-aminocyclohexyl)methylamine dihydrochloride

Database IDs

• CAS Number: 5062-67-9
• MDL Number: MFCD09343176
• PubChem SID: 164309350
• PubChem CID: 17561160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.494425
• LogD (pH = 7.4): -2.4520648
• Log P: 0.30059657
• Molar Refractivity: 38.7724 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0010

Product Information

• Purity: 95%
• Salt Data: 2HCl