1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine

C13H19ClN2O — CID 117390262

IUPAC1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCNCC2)cc(Cl)c1C
InChIInChI=1S/C13H19ClN2O/c1-10-12(14)7-11(8-13(10)17-2)9-16-5-3-15-4-6-16/h7-8,15H,3-6,9H2,1-2H3
InChIKeyUMDZNKUYIJZWCY-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.06
Rot. Bonds3

About 1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine

1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine (PubChem CID 117390262) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine
PubChem CID117390262
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCNCC2)cc(Cl)c1C
InChIInChI=1S/C13H19ClN2O/c1-10-12(14)7-11(8-13(10)17-2)9-16-5-3-15-4-6-16/h7-8,15H,3-6,9H2,1-2H3
InChIKeyUMDZNKUYIJZWCY-UHFFFAOYSA-N
XLogP2.06
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-5-methoxy-4-methylphenyl)methyl]piperazine
CID 83842778
1-[(2-chloro-5-methoxy-4-methylphenyl)methyl]piperazine
CID 117390256
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
1-[(5-fluoro-3-methoxy-2-methylphenyl)methyl]piperazine
CID 84700768
1-[(2,6-dimethoxy-4-pyridinyl)methyl]piperazine
CID 84700154
5-chloro-2-methoxy-4-(piperazin-1-ylmethyl)phenol
CID 117395379
1-[(2-chloro-3,6-dimethoxy-4-methylphenyl)methyl]piperazine
CID 117458592
1-[(4-methoxy-3-propoxyphenyl)methyl]piperazine
CID 39364163
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine
CID 117384517
1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]-1,4-diazepane
CID 82305364
1-[(3-chloro-5-ethyl-4-fluorophenyl)methyl]piperazine
CID 117395460
1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane
CID 55039426

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine?
The IUPAC name of 1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine (CID 117390262) is 1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine is COc1cc(CN2CCNCC2)cc(Cl)c1C.
What is the InChIKey of 1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine?
The InChIKey is UMDZNKUYIJZWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-10-12(14)7-11(8-13(10)17-2)9-16-5-3-15-4-6-16/h7-8,15H,3-6,9H2,1-2H3.
What are the key properties of 1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine?
1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine has a molecular weight of 254.76 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine is sourced from PubChem (CID 117390262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).