1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol

C15H22N2O4 — CID 106836482

IUPAC1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
SMILESCC(O)C1CCN(c2ccc([C@H](C)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22N2O4/c1-10(18)12-5-7-16(8-6-12)14-4-3-13(11(2)19)9-15(14)17(20)21/h3-4,9-12,18-19H,5-8H2,1-2H3/t10?,11-/m0/s1
InChIKeySFJXFELOFPPKTG-DTIOYNMSSA-N
MW294.35 g/mol
LogP2.25
Rot. Bonds4

About 1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol

1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol (PubChem CID 106836482) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
PubChem CID106836482
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
SMILESCC(O)C1CCN(c2ccc([C@H](C)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22N2O4/c1-10(18)12-5-7-16(8-6-12)14-4-3-13(11(2)19)9-15(14)17(20)21/h3-4,9-12,18-19H,5-8H2,1-2H3/t10?,11-/m0/s1
InChIKeySFJXFELOFPPKTG-DTIOYNMSSA-N
XLogP2.25
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845
1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
CID 43586220
(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol
CID 78946719
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
1-[4-(4,4-dimethylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 62930557
1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959789
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959765
(1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 78939765
(1R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 63371043
1-[1-[2-chloro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]ethanol
CID 106836525
1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]piperidin-4-yl]ethanol
CID 106836509

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol?
The IUPAC name of 1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol (CID 106836482) is 1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol.
What is the SMILES notation for 1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol?
The canonical SMILES for 1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol is CC(O)C1CCN(c2ccc([C@H](C)O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol?
The InChIKey is SFJXFELOFPPKTG-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(18)12-5-7-16(8-6-12)14-4-3-13(11(2)19)9-15(14)17(20)21/h3-4,9-12,18-19H,5-8H2,1-2H3/t10?,11-/m0/s1.
What are the key properties of 1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol?
1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol has a molecular weight of 294.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 106836482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).