3-(dimethylamino)-1-(1-hydroxycyclohexyl)propan-1-one

• ChemBase ID: 312532
• Molecular Formular: C11H21NO2
• Molecular Mass: 199.28994
• Monoisotopic Mass: 199.15722892
• SMILES: C(=O)(C1(O)CCCCC1)CCN(C)C
• Canonical SMILES: CN(CCC(=O)C1(O)CCCCC1)C
• InChI: InChI=1S/C11H21NO2/c1-12(2)9-6-10(13)11(14)7-4-3-5-8-11/h14H,3-9H2,1-2H3
• InChIKey: IKTNSNACZWDPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-1-(1-hydroxycyclohexyl)propan-1-one
• IUPAC Traditional name: 3-(dimethylamino)-1-(1-hydroxycyclohexyl)propan-1-one
• Synonyms: 3-(dimethylamino)-1-(1-hydroxycyclohexyl)-1-propanone

Database IDs

• CAS Number: 103857-06-3
• MDL Number: MFCD05258876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2170026
• LogD (pH = 7.4): 0.5569188
• Log P: 1.4449607
• Molar Refractivity: 57.0794 cm^3
• Polarizability: 22.478865 Å^3
• Polar Surface Area: 40.54 Å^2