2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine

C15H22ClN3O2 — CID 115556108

IUPAC2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine
SMILESCNCCC1CCN(c2cc(Cl)c([N+](=O)[O-])cc2C)CC1
InChIInChI=1S/C15H22ClN3O2/c1-11-9-15(19(20)21)13(16)10-14(11)18-7-4-12(5-8-18)3-6-17-2/h9-10,12,17H,3-8H2,1-2H3
InChIKeySXPJLLYADCNBJY-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.38
Rot. Bonds5

About 2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine

2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine (PubChem CID 115556108) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine
PubChem CID115556108
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine
SMILESCNCCC1CCN(c2cc(Cl)c([N+](=O)[O-])cc2C)CC1
InChIInChI=1S/C15H22ClN3O2/c1-11-9-15(19(20)21)13(16)10-14(11)18-7-4-12(5-8-18)3-6-17-2/h9-10,12,17H,3-8H2,1-2H3
InChIKeySXPJLLYADCNBJY-UHFFFAOYSA-N
XLogP3.38
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.38
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

(3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 104892860
2-[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-N-methylethanamine
CID 66082496
1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylic acid
CID 115555361
methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate
CID 115556262
2-[1-(3-bromo-4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]-N-methylethanamine
CID 104508244
N-methyl-2-[1-(2-nitro-3-pyridinyl)piperidin-4-yl]ethanamine
CID 104540865
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
N-methyl-2-[1-(2-methyl-4-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 120718273
2-[1-[(4-bromo-3-nitrophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 115558520
1-[1-(4-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63249355
[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine
CID 103594139
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63597808

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine?
The IUPAC name of 2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine (CID 115556108) is 2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine.
What is the SMILES notation for 2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine?
The canonical SMILES for 2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine is CNCCC1CCN(c2cc(Cl)c([N+](=O)[O-])cc2C)CC1.
What is the InChIKey of 2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine?
The InChIKey is SXPJLLYADCNBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-11-9-15(19(20)21)13(16)10-14(11)18-7-4-12(5-8-18)3-6-17-2/h9-10,12,17H,3-8H2,1-2H3.
What are the key properties of 2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine?
2-[1-(5-chloro-2-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine has a molecular weight of 311.81 g/mol, XLogP of 3.38, 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-methyl-4-nitrophenyl)piperidin-4-yl]-N-methylethanamine is sourced from PubChem (CID 115556108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).