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

C17H23NO2 — CID 139083609

IUPAC3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESC[C@H](NC1=CC(=O)CC(C)(C)C1)[C@H](O)c1ccccc1
InChIInChI=1S/C17H23NO2/c1-12(16(20)13-7-5-4-6-8-13)18-14-9-15(19)11-17(2,3)10-14/h4-9,12,16,18,20H,10-11H2,1-3H3/t12-,16-/m0/s1
InChIKeyHMIWVMRSYZRJSN-LRDDRELGSA-N
MW273.38 g/mol
LogP2.97
Rot. Bonds4

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

3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 139083609) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID139083609
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESC[C@H](NC1=CC(=O)CC(C)(C)C1)[C@H](O)c1ccccc1
InChIInChI=1S/C17H23NO2/c1-12(16(20)13-7-5-4-6-8-13)18-14-9-15(19)11-17(2,3)10-14/h4-9,12,16,18,20H,10-11H2,1-3H3/t12-,16-/m0/s1
InChIKeyHMIWVMRSYZRJSN-LRDDRELGSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]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
D-erythro-MAPP
CID 124735
(+/-)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
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 6610217
Penipyridone C
CID 132525199
Penipyridone F
CID 132525202
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 44454902
2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 5468298
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-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one (CID 139083609) is 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one is C[C@H](NC1=CC(=O)CC(C)(C)C1)[C@H](O)c1ccccc1.
What is the InChIKey of 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is HMIWVMRSYZRJSN-LRDDRELGSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12(16(20)13-7-5-4-6-8-13)18-14-9-15(19)11-17(2,3)10-14/h4-9,12,16,18,20H,10-11H2,1-3H3/t12-,16-/m0/s1.
What are the key properties of 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one?
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 273.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 139083609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).