2-{[1-(aminomethyl)cyclohexyl](methyl)amino}ethan-1-ol

• ChemBase ID: 274843
• Molecular Formular: C10H22N2O
• Molecular Mass: 186.29448
• Monoisotopic Mass: 186.17321333
• SMILES: C1(N(CCO)C)(CN)CCCCC1
• Canonical SMILES: OCCN(C1(CN)CCCCC1)C
• InChI: InChI=1S/C10H22N2O/c1-12(7-8-13)10(9-11)5-3-2-4-6-10/h13H,2-9,11H2,1H3
• InChIKey: MFBVHAOMZUQOQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(aminomethyl)cyclohexyl](methyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[1-(aminomethyl)cyclohexyl](methyl)amino}ethanol
• Synonyms: 2-{[1-(aminomethyl)cyclohexyl](methyl)amino}ethan-1-ol

Database IDs

• MDL Number: MFCD10026623
• PubChem SID: 164330753
• PubChem CID: 28759351

CALCULATED PROPERTIES

• Acid pKa: 15.592743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.6411743
• LogD (pH = 7.4): -2.358315
• Log P: 0.4261229
• Molar Refractivity: 55.134 cm^3
• Polarizability: 22.094809 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.282

Product Information

• Purity: 95%