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

C14H18N2O3 — CID 104921387

IUPAC(1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol
SMILESCC1=CCN(c2ccc([C@H](C)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N2O3/c1-10-5-7-15(8-6-10)13-4-3-12(11(2)17)9-14(13)16(18)19/h3-5,9,11,17H,6-8H2,1-2H3/t11-/m0/s1
InChIKeyKUQVZALEFBZOAD-NSHDSACASA-N
MW262.31 g/mol
LogP2.80
Rot. Bonds3

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

(1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol (PubChem CID 104921387) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol
PubChem CID104921387
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol
SMILESCC1=CCN(c2ccc([C@H](C)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N2O3/c1-10-5-7-15(8-6-10)13-4-3-12(11(2)17)9-14(13)16(18)19/h3-5,9,11,17H,6-8H2,1-2H3/t11-/m0/s1
InChIKeyKUQVZALEFBZOAD-NSHDSACASA-N
XLogP2.80
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(1S)-1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol
CID 104921412
1-[4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrophenyl]ethanol
CID 114411424
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one
CID 63371876
1-[4-(4,4-dimethylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 62930557
(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-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
CID 106836482
1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
CID 43586220
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845
1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959789
(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol
CID 78946719

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol (CID 104921387) is (1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol is CC1=CCN(c2ccc([C@H](C)O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol?
The InChIKey is KUQVZALEFBZOAD-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10-5-7-15(8-6-10)13-4-3-12(11(2)17)9-14(13)16(18)19/h3-5,9,11,17H,6-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol?
(1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol has a molecular weight of 262.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol is sourced from PubChem (CID 104921387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).