1,4-dimethyl-decahydroquinolin-4-ol

• ChemBase ID: 76559
• Molecular Formular: C11H21NO
• Molecular Mass: 183.29054
• Monoisotopic Mass: 183.1623143
• SMILES: N1(C)CCC(C2C1CCCC2)(O)C
• Canonical SMILES: CN1CCC(C2C1CCCC2)(C)O
• InChI: InChI=1S/C11H21NO/c1-11(13)7-8-12(2)10-6-4-3-5-9(10)11/h9-10,13H,3-8H2,1-2H3
• InChIKey: OFUROGGOSSXCBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-decahydroquinolin-4-ol
• IUPAC Traditional name: 1,4-dimethyl-octahydroquinolin-4-ol
• Synonyms: 1,4-Dimethyldecahydroquinolin-4-ol; 1,4-Dimethyl-4-hydroxydecahydroquinoline

Database IDs

• MDL Number: MFCD03768182
• PubChem SID: 162041463
• PubChem CID: 4038309

CALCULATED PROPERTIES

• Acid pKa: 14.700413
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2633271
• LogD (pH = 7.4): -1.2854661
• Log P: 1.1880695
• Molar Refractivity: 54.5086 cm^3
• Polarizability: 21.68083 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant