2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine

C13H19ClN2O — CID 116825296

IUPAC2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine
SMILESCOc1c(C)cc(Cl)cc1CC1CNCCN1
InChIInChI=1S/C13H19ClN2O/c1-9-5-11(14)6-10(13(9)17-2)7-12-8-15-3-4-16-12/h5-6,12,15-16H,3-4,7-8H2,1-2H3
InChIKeyQWWRYQYZRSLPIP-UHFFFAOYSA-N
MW254.76 g/mol
LogP1.76
Rot. Bonds3

About 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine

2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine (PubChem CID 116825296) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine
PubChem CID116825296
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine
SMILESCOc1c(C)cc(Cl)cc1CC1CNCCN1
InChIInChI=1S/C13H19ClN2O/c1-9-5-11(14)6-10(13(9)17-2)7-12-8-15-3-4-16-12/h5-6,12,15-16H,3-4,7-8H2,1-2H3
InChIKeyQWWRYQYZRSLPIP-UHFFFAOYSA-N
XLogP1.76
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 82287755
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3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethyl]morpholine
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2-[(3-chloro-2,4-dimethoxy-5-methylphenyl)methyl]pyrrolidine
CID 117427831
2-[(2,5-dimethylphenyl)methyl]piperazine
CID 82282920
1-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine
CID 3437314
6-methoxy-1-methyl-3-(piperazin-2-ylmethyl)indole
CID 84637870
2-[(3-chloro-2-methoxy-4,5-dimethylphenyl)methyl]piperidine
CID 117423350
3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine
CID 117398044
2-[(6-methoxynaphthalen-2-yl)methyl]piperazine
CID 116825348
O-[(5-chloro-2-methoxy-3-methylphenyl)methyl]hydroxylamine
CID 83700383
1-(5-chloro-2-methoxy-3-methylphenyl)-N-methylmethanamine
CID 66679686

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine?
The IUPAC name of 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine (CID 116825296) is 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine.
What is the SMILES notation for 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine?
The canonical SMILES for 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine is COc1c(C)cc(Cl)cc1CC1CNCCN1.
What is the InChIKey of 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine?
The InChIKey is QWWRYQYZRSLPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-9-5-11(14)6-10(13(9)17-2)7-12-8-15-3-4-16-12/h5-6,12,15-16H,3-4,7-8H2,1-2H3.
What are the key properties of 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine?
2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine has a molecular weight of 254.76 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxy-3-methylphenyl)methyl]piperazine is sourced from PubChem (CID 116825296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).