2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine

C14H20ClN3O2 — CID 115471874

IUPAC2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine
SMILESCNCCC1CCCCN1c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN3O2/c1-16-8-7-12-4-2-3-9-17(12)14-10-11(15)5-6-13(14)18(19)20/h5-6,10,12,16H,2-4,7-9H2,1H3
InChIKeyKHIOFQILCZSMHD-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.22
Rot. Bonds5

About 2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine

2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine (PubChem CID 115471874) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine
PubChem CID115471874
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine
SMILESCNCCC1CCCCN1c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN3O2/c1-16-8-7-12-4-2-3-9-17(12)14-10-11(15)5-6-13(14)18(19)20/h5-6,10,12,16H,2-4,7-9H2,1H3
InChIKeyKHIOFQILCZSMHD-UHFFFAOYSA-N
XLogP3.22
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.22
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

2-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine
CID 103594189
[1-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115471938
N-methyl-2-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine
CID 81136054
2-[1-(4-chloro-2-nitrophenyl)piperidin-2-yl]ethanol
CID 60677657
[1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine
CID 115471870
1-[1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 113285361
1-(5-chloro-2-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
CID 115471846
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
6-[2-[2-(methylamino)ethyl]piperidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 103472359
3-(2-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784363
1-[1-(2,4-dinitrophenyl)piperidin-2-yl]-N-methylmethanamine
CID 63253560
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine?
The IUPAC name of 2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine (CID 115471874) is 2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine.
What is the SMILES notation for 2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine?
The canonical SMILES for 2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine is CNCCC1CCCCN1c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine?
The InChIKey is KHIOFQILCZSMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-16-8-7-12-4-2-3-9-17(12)14-10-11(15)5-6-13(14)18(19)20/h5-6,10,12,16H,2-4,7-9H2,1H3.
What are the key properties of 2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine?
2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine has a molecular weight of 297.79 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine is sourced from PubChem (CID 115471874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).