(1S)-2-[(2S)-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-2-yl]-1-phenylethanol

C14H19NO2 — CID 10657295

IUPAC(1S)-2-[(2S)-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-2-yl]-1-phenylethanol
SMILESC[N+]1([O-])CC=CC[C@H]1C[C@H](O)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-15(17)10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-8,13-14,16H,9-11H2,1H3/t13-,14-,15?/m0/s1
InChIKeySDXZMXFFWSXYMV-ZYOSVBKOSA-N
MW233.31 g/mol
LogP2.38
Rot. Bonds3

About (1S)-2-[(2S)-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-2-yl]-1-phenylethanol

(1S)-2-[(2S)-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-2-yl]-1-phenylethanol (PubChem CID 10657295) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (1S)-2-[(2S)-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-2-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[(2S)-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-2-yl]-1-phenylethanol
PubChem CID10657295
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(1S)-2-[(2S)-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-2-yl]-1-phenylethanol
SMILESC[N+]1([O-])CC=CC[C@H]1C[C@H](O)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-15(17)10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-8,13-14,16H,9-11H2,1H3/t13-,14-,15?/m0/s1
InChIKeySDXZMXFFWSXYMV-ZYOSVBKOSA-N
XLogP2.38
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S)-2-[(2S)-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-2-yl]-1-phenylethanol with MolForge

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Related Compounds

(2R)-1-[(2S,6R)-2-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-3,6-dihydro-2H-pyridin-6-yl]propan-2-ol;hydrochloride
CID 131885053
2-cyclopentyl-1-phenylethanol
CID 15629098
(1S)-2-[(2R,5R)-2,5-bis(methoxymethyl)-1-methylpyrrolidin-1-ium-1-yl]-1-phenylethanol
CID 102411358
(1R)-2-[(2R)-1-methylpiperidin-2-yl]-1-phenylethanol;hydrochloride
CID 24842687
2-(3,4-dimethylcyclohexyl)-1-phenylethanol
CID 79423892
(1S)-1-phenyl-2-[(2R,6R)-1,2,6-trimethylpiperidin-1-ium-1-yl]ethanol
CID 101381465
1-phenylpropan-1-ol;hydrate
CID 156782934
bis(1,3-diphenylpropane-1,3-diol);nickel
CID 5232029
(1R)-2-[[(1S)-cyclohex-3-en-1-yl]methyl-methylamino]-1-phenylethanol
CID 7074499
(E)-3-methyl-5-(2-methylcyclopentyl)-1-phenylpent-3-en-1-ol
CID 101031921
3-(1-oxidopiperidin-1-ium-1-yl)-1-phenylpropan-1-ol
CID 134967937
(1S,2R)-2-deuterio-1-phenylpropan-1-ol
CID 175690859

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2S)-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-2-yl]-1-phenylethanol?
The IUPAC name of (1S)-2-[(2S)-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-2-yl]-1-phenylethanol (CID 10657295) is (1S)-2-[(2S)-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-2-yl]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[(2S)-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-2-yl]-1-phenylethanol?
The canonical SMILES for (1S)-2-[(2S)-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-2-yl]-1-phenylethanol is C[N+]1([O-])CC=CC[C@H]1C[C@H](O)c1ccccc1.
What is the InChIKey of (1S)-2-[(2S)-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-2-yl]-1-phenylethanol?
The InChIKey is SDXZMXFFWSXYMV-ZYOSVBKOSA-N. The full InChI is InChI=1S/C14H19NO2/c1-15(17)10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-8,13-14,16H,9-11H2,1H3/t13-,14-,15?/m0/s1.
What are the key properties of (1S)-2-[(2S)-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-2-yl]-1-phenylethanol?
(1S)-2-[(2S)-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-2-yl]-1-phenylethanol has a molecular weight of 233.31 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2S)-1-methyl-1-oxido-3,6-dihydro-2H-pyridin-1-ium-2-yl]-1-phenylethanol is sourced from PubChem (CID 10657295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).