1-(2-aminoethyl)cyclohexan-1-ol

• ChemBase ID: 30026
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: C1(CCN)(O)CCCCC1
• Canonical SMILES: NCCC1(O)CCCCC1
• InChI: InChI=1S/C8H17NO/c9-7-6-8(10)4-2-1-3-5-8/h10H,1-7,9H2
• InChIKey: HNRPKAVJEIUVQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)cyclohexan-1-ol
• IUPAC Traditional name: 1-(2-aminoethyl)cyclohexan-1-ol
• Synonyms: 1-(2-Amino-ethyl)-cyclohexanol

Database IDs

• MDL Number: MFCD00778619
• PubChem SID: 160993333
• PubChem CID: 13371484

CALCULATED PROPERTIES

• Acid pKa: 14.742585
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5438566
• LogD (pH = 7.4): -1.8599815
• Log P: 0.4674381
• Molar Refractivity: 41.9803 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false