3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol

C15H22N2O4 — CID 71855037

IUPAC3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol
SMILESO=[N+]([O-])c1ccc(CN2CCC(OCCCO)CC2)cc1
InChIInChI=1S/C15H22N2O4/c18-10-1-11-21-15-6-8-16(9-7-15)12-13-2-4-14(5-3-13)17(19)20/h2-5,15,18H,1,6-12H2
InChIKeyHSJWCWGGDQHNJY-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.96
Rot. Bonds7

About 3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol

3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol (PubChem CID 71855037) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol
PubChem CID71855037
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol
SMILESO=[N+]([O-])c1ccc(CN2CCC(OCCCO)CC2)cc1
InChIInChI=1S/C15H22N2O4/c18-10-1-11-21-15-6-8-16(9-7-15)12-13-2-4-14(5-3-13)17(19)20/h2-5,15,18H,1,6-12H2
InChIKeyHSJWCWGGDQHNJY-UHFFFAOYSA-N
XLogP1.96
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol
CID 82685282
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
N-methyl-1-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922494
N-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 63848229
[1-[(4-nitrophenyl)methyl]piperidin-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 15636670
tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
CID 169448957
(3S)-3-nitro-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 51557271
2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol
CID 82016720
1-[(4-nitrophenyl)methyl]azetidin-3-ol
CID 63282077
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
1-[(4-nitrophenyl)methyl]pyrrolidine-3-carbaldehyde
CID 175818169
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol?
The IUPAC name of 3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol (CID 71855037) is 3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol?
The canonical SMILES for 3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol is O=[N+]([O-])c1ccc(CN2CCC(OCCCO)CC2)cc1.
What is the InChIKey of 3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol?
The InChIKey is HSJWCWGGDQHNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c18-10-1-11-21-15-6-8-16(9-7-15)12-13-2-4-14(5-3-13)17(19)20/h2-5,15,18H,1,6-12H2.
What are the key properties of 3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol?
3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol has a molecular weight of 294.35 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol is sourced from PubChem (CID 71855037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).