1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol

C13H17ClN2O3 — CID 114502462

IUPAC1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
SMILESCC1CN(Cc2ccc(Cl)cc2[N+](=O)[O-])CCC1O
InChIInChI=1S/C13H17ClN2O3/c1-9-7-15(5-4-13(9)17)8-10-2-3-11(14)6-12(10)16(18)19/h2-3,6,9,13,17H,4-5,7-8H2,1H3
InChIKeyHOKFEYPGRLPGPG-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.45
Rot. Bonds3

About 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol

1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol (PubChem CID 114502462) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
PubChem CID114502462
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
SMILESCC1CN(Cc2ccc(Cl)cc2[N+](=O)[O-])CCC1O
InChIInChI=1S/C13H17ClN2O3/c1-9-7-15(5-4-13(9)17)8-10-2-3-11(14)6-12(10)16(18)19/h2-3,6,9,13,17H,4-5,7-8H2,1H3
InChIKeyHOKFEYPGRLPGPG-UHFFFAOYSA-N
XLogP2.45
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.45
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

1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975926
1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103577236
1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923396
1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114511012
1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 79867382
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-3-amine
CID 79580403
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 115874215
1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol
CID 66220935
1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681747
1-[4-[(4-chloro-2-nitrophenyl)methyl]morpholin-2-yl]ethanamine
CID 81491023
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol?
The IUPAC name of 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol (CID 114502462) is 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol.
What is the SMILES notation for 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol?
The canonical SMILES for 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol is CC1CN(Cc2ccc(Cl)cc2[N+](=O)[O-])CCC1O.
What is the InChIKey of 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol?
The InChIKey is HOKFEYPGRLPGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-9-7-15(5-4-13(9)17)8-10-2-3-11(14)6-12(10)16(18)19/h2-3,6,9,13,17H,4-5,7-8H2,1H3.
What are the key properties of 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol?
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol has a molecular weight of 284.74 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol is sourced from PubChem (CID 114502462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).