4-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]butan-2-ol

C16H24N2O3 — CID 12972975

IUPAC4-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]butan-2-ol
SMILESCC(O)CCN1CCC(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H24N2O3/c1-13(19)6-9-17-10-7-15(8-11-17)12-14-2-4-16(5-3-14)18(20)21/h2-5,13,15,19H,6-12H2,1H3
InChIKeyRYQGVXDMVXZGRP-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.62
Rot. Bonds6

About 4-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]butan-2-ol

4-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]butan-2-ol (PubChem CID 12972975) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]butan-2-ol.

Molecular Properties

Compound Name4-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]butan-2-ol
PubChem CID12972975
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name4-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]butan-2-ol
SMILESCC(O)CCN1CCC(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H24N2O3/c1-13(19)6-9-17-10-7-15(8-11-17)12-14-2-4-16(5-3-14)18(20)21/h2-5,13,15,19H,6-12H2,1H3
InChIKeyRYQGVXDMVXZGRP-UHFFFAOYSA-N
XLogP2.62
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Phenylpropylamine derivative 3
CID 46212857
1-[3-(2-Nitrophenyl)-2-propen-1-yl]-4-piperidinol
CID 782887
4-Benzyl-1-(4-nitrobenzyl)piperidine
CID 764785
(4-Nitrophenyl)-(1-phenethylpiperidin-4-YL)methanol
CID 11824002
2-[4-(4-Nitro-phenyl)-piperidin-1-yl]-cyclohexanol
CID 15925818
2-[4-(2,4-Dinitro-phenyl)-piperidin-1-yl]-cyclohexanol
CID 15925830
4-(4-Nitrophenyl)-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 44328161
{1-[3-(2-Nitrophenyl)-2-propen-1-yl]-3-piperidinyl}methanol
CID 5721733
4-[(5E)-2-(cyclopenten-1-yl)-5-[(4-nitrophenyl)methylidene]cyclopenten-1-yl]morpholine
CID 2315003
1-[2-Dimethylamino-1-(4-nitro-phenyl)-ethyl]-cyclohexanol(HCl)
CID 13520325
2,4-Dimethyl-9-[2-(4-nitrophenyl)ethyl]-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride
CID 24758382
Ethanol, 2-(methyl(4-(2-(4-nitrophenyl)ethenyl)phenyl)amino)-
CID 180088

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]butan-2-ol?
The IUPAC name of 4-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]butan-2-ol (CID 12972975) is 4-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]butan-2-ol.
What is the SMILES notation for 4-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]butan-2-ol?
The canonical SMILES for 4-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]butan-2-ol is CC(O)CCN1CCC(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]butan-2-ol?
The InChIKey is RYQGVXDMVXZGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-13(19)6-9-17-10-7-15(8-11-17)12-14-2-4-16(5-3-14)18(20)21/h2-5,13,15,19H,6-12H2,1H3.
What are the key properties of 4-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]butan-2-ol?
4-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]butan-2-ol has a molecular weight of 292.38 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]butan-2-ol is sourced from PubChem (CID 12972975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).