2-[1-(aminomethyl)cyclohexyl]ethan-1-ol

• ChemBase ID: 284958
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: C1(CN)(CCO)CCCCC1
• Canonical SMILES: OCCC1(CN)CCCCC1
• InChI: InChI=1S/C9H19NO/c10-8-9(6-7-11)4-2-1-3-5-9/h11H,1-8,10H2
• InChIKey: WISBKHAYYRCBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21648633
• PubChem SID: 180670489
• PubChem CID: 58669066

CALCULATED PROPERTIES

• Acid pKa: 15.954447
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.122896
• LogD (pH = 7.4): -1.2704899
• Log P: 0.8747153
• Molar Refractivity: 46.5916 cm^3
• Polarizability: 18.725828 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.047

Product Information

• Purity: 95%