3-[[(2S)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one

C16H21NO2 — CID 820857

IUPAC3-[[(2S)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NC[C@@H](O)c2ccccc2)C1
InChIInChI=1S/C16H21NO2/c1-16(2)9-13(8-14(18)10-16)17-11-15(19)12-6-4-3-5-7-12/h3-8,15,17,19H,9-11H2,1-2H3/t15-/m1/s1
InChIKeyWHYFMUABLMEEJO-OAHLLOKOSA-N
MW259.35 g/mol
LogP2.58
Rot. Bonds4

About 3-[[(2S)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one

3-[[(2S)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 820857) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[[(2S)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[[(2S)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID820857
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-[[(2S)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NC[C@@H](O)c2ccccc2)C1
InChIInChI=1S/C16H21NO2/c1-16(2)9-13(8-14(18)10-16)17-11-15(19)12-6-4-3-5-7-12/h3-8,15,17,19H,9-11H2,1-2H3/t15-/m1/s1
InChIKeyWHYFMUABLMEEJO-OAHLLOKOSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(2S)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one with MolForge

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Related Compounds

3-[(2-Hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 3134425
(+/-)N-(1-methyl-2-hydroxy-2-phenyl-ethyl) arachidonyl amine
CID 5283415
Penipyridone A
CID 132525197
1-Cyclohexyl-3-(((1S,2R)-2-hydroxy-1-methyl-2-phenylethyl)amino)-1-propanone
CID 51719
Penipyridone B
CID 134147775
Penipyridone C
CID 132525199
Penipyridone F
CID 132525202
2-Propen-1-one, 1-(4-fluorophenyl)-3-((2-hydroxy-2-phenylethyl)amino)-2-methyl-
CID 3049751
2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 5468298
1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
CID 72051496
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-phenylpropan-1-one;hydrochloride
CID 122190790
3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-phenylpropan-1-one;hydrochloride
CID 122190792

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[[(2S)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one (CID 820857) is 3-[[(2S)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[[(2S)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[[(2S)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(NC[C@@H](O)c2ccccc2)C1.
What is the InChIKey of 3-[[(2S)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is WHYFMUABLMEEJO-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(2)9-13(8-14(18)10-16)17-11-15(19)12-6-4-3-5-7-12/h3-8,15,17,19H,9-11H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-[[(2S)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one?
3-[[(2S)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-hydroxy-2-phenylethyl]amino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 820857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).