2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol

C14H20N2O5 — CID 82016720

IUPAC2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol
SMILESO=[N+]([O-])c1ccc(N2CCC(OCCO)CC2)c(CO)c1
InChIInChI=1S/C14H20N2O5/c17-7-8-21-13-3-5-15(6-4-13)14-2-1-12(16(19)20)9-11(14)10-18/h1-2,9,13,17-18H,3-8,10H2
InChIKeyFJWOOADWMIBDCM-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.06
Rot. Bonds6

About 2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol

2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol (PubChem CID 82016720) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol
PubChem CID82016720
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol
SMILESO=[N+]([O-])c1ccc(N2CCC(OCCO)CC2)c(CO)c1
InChIInChI=1S/C14H20N2O5/c17-7-8-21-13-3-5-15(6-4-13)14-2-1-12(16(19)20)9-11(14)10-18/h1-2,9,13,17-18H,3-8,10H2
InChIKeyFJWOOADWMIBDCM-UHFFFAOYSA-N
XLogP1.06
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
CID 43586230
2-[1-[4-fluoro-2-(hydroxymethyl)phenyl]piperidin-4-yl]oxyethanol
CID 82691559
1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine
CID 61221110
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol
CID 82685282
4-(2-methoxyethoxy)-1-(2-methyl-4-nitrophenyl)piperidine
CID 133448476
2-[1-(3-chloro-2-nitrophenyl)piperidin-4-yl]oxyethanol
CID 104839124
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014
2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 63903538
[2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol
CID 62774427
[1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol
CID 170868844
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
CID 79918815

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol?
The IUPAC name of 2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol (CID 82016720) is 2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol?
The canonical SMILES for 2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol is O=[N+]([O-])c1ccc(N2CCC(OCCO)CC2)c(CO)c1.
What is the InChIKey of 2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol?
The InChIKey is FJWOOADWMIBDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c17-7-8-21-13-3-5-15(6-4-13)14-2-1-12(16(19)20)9-11(14)10-18/h1-2,9,13,17-18H,3-8,10H2.
What are the key properties of 2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol?
2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol has a molecular weight of 296.32 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol is sourced from PubChem (CID 82016720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).