1-[[5-methyl-2-(2-methylpropylsulfanyl)phenyl]methyl]piperazine

C16H26N2S — CID 82265042

IUPAC1-[[5-methyl-2-(2-methylpropylsulfanyl)phenyl]methyl]piperazine
SMILESCc1ccc(SCC(C)C)c(CN2CCNCC2)c1
InChIInChI=1S/C16H26N2S/c1-13(2)12-19-16-5-4-14(3)10-15(16)11-18-8-6-17-7-9-18/h4-5,10,13,17H,6-9,11-12H2,1-3H3
InChIKeyFRLHZZASPCRBCF-UHFFFAOYSA-N
MW278.47 g/mol
LogP3.15
Rot. Bonds5

About 1-[[5-methyl-2-(2-methylpropylsulfanyl)phenyl]methyl]piperazine

1-[[5-methyl-2-(2-methylpropylsulfanyl)phenyl]methyl]piperazine (PubChem CID 82265042) has the molecular formula C16H26N2S and a molecular weight of 278.47 g/mol. Its IUPAC name is 1-[[5-methyl-2-(2-methylpropylsulfanyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[5-methyl-2-(2-methylpropylsulfanyl)phenyl]methyl]piperazine
PubChem CID82265042
Molecular FormulaC16H26N2S
Molecular Weight278.47 g/mol
Exact Mass278.18
IUPAC Name1-[[5-methyl-2-(2-methylpropylsulfanyl)phenyl]methyl]piperazine
SMILESCc1ccc(SCC(C)C)c(CN2CCNCC2)c1
InChIInChI=1S/C16H26N2S/c1-13(2)12-19-16-5-4-14(3)10-15(16)11-18-8-6-17-7-9-18/h4-5,10,13,17H,6-9,11-12H2,1-3H3
InChIKeyFRLHZZASPCRBCF-UHFFFAOYSA-N
XLogP3.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-ethyl-5-methylphenyl)methyl]piperazine
CID 117311481
1-[[2-(difluoromethyl)-5-methylphenyl]methyl]piperazine
CID 84701977
5-methyl-2-(piperazin-1-ylmethyl)phenol
CID 82610699
1-[(2-ethoxy-5-methylphenyl)methyl]piperazine
CID 82263437
5-methyl-3-(piperazin-1-ylmethyl)-1H-indole
CID 82277559
1-ethyl-5-methyl-3-(piperazin-1-ylmethyl)indole
CID 117185174
1-[(2,3-dimethyl-5-propan-2-ylphenyl)methyl]piperazine
CID 117368977
1-[(3-fluoro-2,5-dimethylphenyl)methyl]piperazine
CID 84788709
1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 82498363
2-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 130455530
5-[5-methyl-2-(piperazin-1-ylmethyl)phenyl]pentanoic acid
CID 134509442
5-methyl-3-(piperazin-1-ylmethyl)-1H-pyridin-2-one
CID 82507416

Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-2-(2-methylpropylsulfanyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[[5-methyl-2-(2-methylpropylsulfanyl)phenyl]methyl]piperazine (CID 82265042) is 1-[[5-methyl-2-(2-methylpropylsulfanyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[[5-methyl-2-(2-methylpropylsulfanyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[[5-methyl-2-(2-methylpropylsulfanyl)phenyl]methyl]piperazine is Cc1ccc(SCC(C)C)c(CN2CCNCC2)c1.
What is the InChIKey of 1-[[5-methyl-2-(2-methylpropylsulfanyl)phenyl]methyl]piperazine?
The InChIKey is FRLHZZASPCRBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-13(2)12-19-16-5-4-14(3)10-15(16)11-18-8-6-17-7-9-18/h4-5,10,13,17H,6-9,11-12H2,1-3H3.
What are the key properties of 1-[[5-methyl-2-(2-methylpropylsulfanyl)phenyl]methyl]piperazine?
1-[[5-methyl-2-(2-methylpropylsulfanyl)phenyl]methyl]piperazine has a molecular weight of 278.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-2-(2-methylpropylsulfanyl)phenyl]methyl]piperazine is sourced from PubChem (CID 82265042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).