2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol

C13H19ClN2O — CID 117390249

IUPAC2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol
SMILESCc1cc(C)c(CN2CCNCC2)c(O)c1Cl
InChIInChI=1S/C13H19ClN2O/c1-9-7-10(2)12(14)13(17)11(9)8-16-5-3-15-4-6-16/h7,15,17H,3-6,8H2,1-2H3
InChIKeyCUBOSIWFIDQDMA-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.07
Rot. Bonds2

About 2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol

2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol (PubChem CID 117390249) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol.

Molecular Properties

Compound Name2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol
PubChem CID117390249
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol
SMILESCc1cc(C)c(CN2CCNCC2)c(O)c1Cl
InChIInChI=1S/C13H19ClN2O/c1-9-7-10(2)12(14)13(17)11(9)8-16-5-3-15-4-6-16/h7,15,17H,3-6,8H2,1-2H3
InChIKeyCUBOSIWFIDQDMA-UHFFFAOYSA-N
XLogP2.07
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol
CID 84800713
4-chloro-3,5-dimethyl-2-(2-piperazin-1-ylethyl)phenol
CID 82265416
2-chloro-3,6-dimethyl-5-piperazin-1-ylphenol
CID 84800718
1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 117454647
5-chloro-4-fluoro-3-(piperazin-1-ylmethyl)benzene-1,2-diol
CID 117406163
4-chloro-2-methoxy-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol
CID 117458546
3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol
CID 117358874
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
1-[(2-chloro-3,6-dimethoxy-4-methylphenyl)methyl]piperazine
CID 117458592
2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol
CID 117425704
3-chloro-6-methyl-2-(piperazin-1-ylmethyl)aniline
CID 82511287
3,5-dimethyl-4-(pyrrolidin-1-ylmethyl)phenol
CID 68619963

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol?
The IUPAC name of 2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol (CID 117390249) is 2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol.
What is the SMILES notation for 2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol?
The canonical SMILES for 2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol is Cc1cc(C)c(CN2CCNCC2)c(O)c1Cl.
What is the InChIKey of 2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol?
The InChIKey is CUBOSIWFIDQDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-9-7-10(2)12(14)13(17)11(9)8-16-5-3-15-4-6-16/h7,15,17H,3-6,8H2,1-2H3.
What are the key properties of 2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol?
2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol has a molecular weight of 254.76 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol is sourced from PubChem (CID 117390249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).