4-amino-1-ethylcyclohexan-1-ol

• ChemBase ID: 246499
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: C1(CCC(N)CC1)(O)CC
• Canonical SMILES: CCC1(O)CCC(CC1)N
• InChI: InChI=1S/C8H17NO/c1-2-8(10)5-3-7(9)4-6-8/h7,10H,2-6,9H2,1H3
• InChIKey: QQGROHHLFCWPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-ethylcyclohexan-1-ol
• IUPAC Traditional name: 4-amino-1-ethylcyclohexan-1-ol
• Synonyms: 4-amino-1-ethylcyclohexan-1-ol

Database IDs

• MDL Number: MFCD21321308
• PubChem SID: 164302409
• PubChem CID: 58327970

CALCULATED PROPERTIES

• Acid pKa: 14.786589
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4325306
• LogD (pH = 7.4): -1.9774427
• Log P: 0.5901922
• Molar Refractivity: 41.7647 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.328

Product Information

• Purity: 95%