[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol

C14H20N2O4 — CID 63677507

IUPAC[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
SMILESCCOc1cc(N2CCC(CO)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-2-20-14-9-12(3-4-13(14)16(18)19)15-7-5-11(10-17)6-8-15/h3-4,9,11,17H,2,5-8,10H2,1H3
InChIKeyNBMVIDYPRYTAJN-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.20
Rot. Bonds5

About [1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol

[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol (PubChem CID 63677507) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is [1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
PubChem CID63677507
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
SMILESCCOc1cc(N2CCC(CO)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-2-20-14-9-12(3-4-13(14)16(18)19)15-7-5-11(10-17)6-8-15/h3-4,9,11,17H,2,5-8,10H2,1H3
InChIKeyNBMVIDYPRYTAJN-UHFFFAOYSA-N
XLogP2.20
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(3-ethoxy-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 115966605
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
3-(3-ethoxy-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314574
1-(3-ethoxy-4-nitrophenyl)piperidin-3-amine
CID 63671363
[1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 167440016
1-(4-nitro-3-propoxyphenyl)piperidin-4-amine
CID 63671337
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
N-(3-ethoxy-4-nitrophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 126834831
[1-(3-ethoxy-4-nitrophenyl)azepan-2-yl]methanol
CID 116636995
8-(3-ethoxy-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 63671678
1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine
CID 66710854
1-[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]-2-ethylbenzimidazole
CID 133445424

Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol?
The IUPAC name of [1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol (CID 63677507) is [1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol?
The canonical SMILES for [1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol is CCOc1cc(N2CCC(CO)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol?
The InChIKey is NBMVIDYPRYTAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-20-14-9-12(3-4-13(14)16(18)19)15-7-5-11(10-17)6-8-15/h3-4,9,11,17H,2,5-8,10H2,1H3.
What are the key properties of [1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol?
[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol has a molecular weight of 280.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol is sourced from PubChem (CID 63677507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).