3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol

C12H17ClN2O — CID 84800713

IUPAC3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol
SMILESCc1ccc(O)c(CN2CCNCC2)c1Cl
InChIInChI=1S/C12H17ClN2O/c1-9-2-3-11(16)10(12(9)13)8-15-6-4-14-5-7-15/h2-3,14,16H,4-8H2,1H3
InChIKeyDNQGHMNKFLSCPE-UHFFFAOYSA-N
MW240.73 g/mol
LogP1.76
Rot. Bonds2

About 3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol

3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol (PubChem CID 84800713) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol.

Molecular Properties

Compound Name3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol
PubChem CID84800713
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol
SMILESCc1ccc(O)c(CN2CCNCC2)c1Cl
InChIInChI=1S/C12H17ClN2O/c1-9-2-3-11(16)10(12(9)13)8-15-6-4-14-5-7-15/h2-3,14,16H,4-8H2,1H3
InChIKeyDNQGHMNKFLSCPE-UHFFFAOYSA-N
XLogP1.76
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 51.76
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-6-methyl-2-(piperazin-1-ylmethyl)aniline
CID 82511287
2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol
CID 117390249
1-[(2-bromo-3,6-dimethylphenyl)methyl]piperazine
CID 84812650
4-chloro-3-methyl-2-(2-piperazin-1-ylethyl)phenol
CID 117390237
1-[(3-chloro-4-methylphenyl)methyl]piperazine
CID 63195406
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117379256
4-(piperazin-1-ylmethyl)benzene-1,2,3-triol
CID 12900434
3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol
CID 117358874
4-chloro-3,5-dimethyl-2-(2-piperazin-1-ylethyl)phenol
CID 82265416
2-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenol
CID 84710181
1-[(2,4-dimethyl-1H-pyrrol-3-yl)methyl]piperazine
CID 82656870

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol?
The IUPAC name of 3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol (CID 84800713) is 3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol.
What is the SMILES notation for 3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol?
The canonical SMILES for 3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol is Cc1ccc(O)c(CN2CCNCC2)c1Cl.
What is the InChIKey of 3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol?
The InChIKey is DNQGHMNKFLSCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-9-2-3-11(16)10(12(9)13)8-15-6-4-14-5-7-15/h2-3,14,16H,4-8H2,1H3.
What are the key properties of 3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol?
3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol has a molecular weight of 240.73 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol is sourced from PubChem (CID 84800713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).