(1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol

C15H20N2O4 — CID 104921412

IUPAC(1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol
SMILESCOCC1=CCN(c2ccc([C@H](C)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N2O4/c1-11(18)13-3-4-14(15(9-13)17(19)20)16-7-5-12(6-8-16)10-21-2/h3-5,9,11,18H,6-8,10H2,1-2H3/t11-/m0/s1
InChIKeyIADGJWAXHGPSHP-NSHDSACASA-N
MW292.34 g/mol
LogP2.43
Rot. Bonds5

About (1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol

(1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol (PubChem CID 104921412) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is (1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol
PubChem CID104921412
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name(1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol
SMILESCOCC1=CCN(c2ccc([C@H](C)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N2O4/c1-11(18)13-3-4-14(15(9-13)17(19)20)16-7-5-12(6-8-16)10-21-2/h3-5,9,11,18H,6-8,10H2,1-2H3/t11-/m0/s1
InChIKeyIADGJWAXHGPSHP-NSHDSACASA-N
XLogP2.43
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.43
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': 'isolated_alkene', '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-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol
CID 114411424
(1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol
CID 104921387
4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid
CID 114410201
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one
CID 63371876
(1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 78939765
1-[4-(4,4-dimethylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 62930557
(1R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 63371043
1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
CID 106836482
1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
CID 43586220
(1R)-1-[4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 102959901
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol (CID 104921412) is (1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol is COCC1=CCN(c2ccc([C@H](C)O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol?
The InChIKey is IADGJWAXHGPSHP-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11(18)13-3-4-14(15(9-13)17(19)20)16-7-5-12(6-8-16)10-21-2/h3-5,9,11,18H,6-8,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol?
(1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol has a molecular weight of 292.34 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol is sourced from PubChem (CID 104921412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).