(1S)-1-[3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol

C15H22N2O4 — CID 78938359

IUPAC(1S)-1-[3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol
SMILESCC1CN(c2ccc([C@H](C)O)cc2[N+](=O)[O-])CC(C)(C)O1
InChIInChI=1S/C15H22N2O4/c1-10-8-16(9-15(3,4)21-10)13-6-5-12(11(2)18)7-14(13)17(19)20/h5-7,10-11,18H,8-9H2,1-4H3/t10?,11-/m0/s1
InChIKeyGRYKJYGHFQBXAM-DTIOYNMSSA-N
MW294.35 g/mol
LogP2.65
Rot. Bonds3

About (1S)-1-[3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol

(1S)-1-[3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol (PubChem CID 78938359) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (1S)-1-[3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol
PubChem CID78938359
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(1S)-1-[3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol
SMILESCC1CN(c2ccc([C@H](C)O)cc2[N+](=O)[O-])CC(C)(C)O1
InChIInChI=1S/C15H22N2O4/c1-10-8-16(9-15(3,4)21-10)13-6-5-12(11(2)18)7-14(13)17(19)20/h5-7,10-11,18H,8-9H2,1-4H3/t10?,11-/m0/s1
InChIKeyGRYKJYGHFQBXAM-DTIOYNMSSA-N
XLogP2.65
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
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

(1R)-1-[4-(2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol
CID 55185182
3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile
CID 47430277
1-[4-(4,4-dimethylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 62930557
(1R)-1-[4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol
CID 78940812
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
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
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
1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
CID 106836482
(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol
CID 78946719
(1R)-1-[4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 102959901

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol?
The IUPAC name of (1S)-1-[3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol (CID 78938359) is (1S)-1-[3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol is CC1CN(c2ccc([C@H](C)O)cc2[N+](=O)[O-])CC(C)(C)O1.
What is the InChIKey of (1S)-1-[3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol?
The InChIKey is GRYKJYGHFQBXAM-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10-8-16(9-15(3,4)21-10)13-6-5-12(11(2)18)7-14(13)17(19)20/h5-7,10-11,18H,8-9H2,1-4H3/t10?,11-/m0/s1.
What are the key properties of (1S)-1-[3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol?
(1S)-1-[3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol has a molecular weight of 294.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)phenyl]ethanol is sourced from PubChem (CID 78938359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).