N-(2-aminoethyl)-N-methylcyclohexanamine dihydrochloride

• ChemBase ID: 258370
• Molecular Formular: C9H22Cl2N2
• Molecular Mass: 229.19038
• Monoisotopic Mass: 228.11600407
• SMILES: N(C1CCCCC1)(CCN)C.Cl.Cl
• Canonical SMILES: NCCN(C1CCCCC1)C.Cl.Cl
• InChI: InChI=1S/C9H20N2.2ClH/c1-11(8-7-10)9-5-3-2-4-6-9;;/h9H,2-8,10H2,1H3;2*1H
• InChIKey: RRLQDBPYRZQQKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-N-methylcyclohexanamine dihydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-N-methylcyclohexanamine dihydrochloride
• Synonyms: N-(2-aminoethyl)-N-cyclohexyl-N-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD11808690
• PubChem SID: 164314280
• PubChem CID: 22723353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6677327
• LogD (pH = 7.4): -1.5020157
• Log P: 1.1924562
• Molar Refractivity: 48.9521 cm^3
• Polarizability: 19.657892 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.708

Product Information

• Purity: 95%