1-[(3-methylphenyl)methyl]-4-(3-methylsulfanylbutyl)piperazine

C17H28N2S — CID 56889495

IUPAC1-[(3-methylphenyl)methyl]-4-(3-methylsulfanylbutyl)piperazine
SMILESCSC(C)CCN1CCN(Cc2cccc(C)c2)CC1
InChIInChI=1S/C17H28N2S/c1-15-5-4-6-17(13-15)14-19-11-9-18(10-12-19)8-7-16(2)20-3/h4-6,13,16H,7-12,14H2,1-3H3
InChIKeyCPBWKGIOCMMFPJ-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.25
Rot. Bonds6

About 1-[(3-methylphenyl)methyl]-4-(3-methylsulfanylbutyl)piperazine

1-[(3-methylphenyl)methyl]-4-(3-methylsulfanylbutyl)piperazine (PubChem CID 56889495) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-4-(3-methylsulfanylbutyl)piperazine.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-4-(3-methylsulfanylbutyl)piperazine
PubChem CID56889495
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name1-[(3-methylphenyl)methyl]-4-(3-methylsulfanylbutyl)piperazine
SMILESCSC(C)CCN1CCN(Cc2cccc(C)c2)CC1
InChIInChI=1S/C17H28N2S/c1-15-5-4-6-17(13-15)14-19-11-9-18(10-12-19)8-7-16(2)20-3/h4-6,13,16H,7-12,14H2,1-3H3
InChIKeyCPBWKGIOCMMFPJ-UHFFFAOYSA-N
XLogP3.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 2842776
1-[(3-methylphenyl)methyl]-4-(2-methylpropyl)piperazine
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CID 153136361
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 60647650
1-[(2,6-dichlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 22195536
1-methyl-4-[[3-(3-methylphenyl)phenyl]methyl]piperazine
CID 166864415
1-[(3-methylphenyl)methyl]piperazine;dihydrochloride
CID 3014358
(2S)-4-(4-benzylpiperazin-1-yl)butan-2-amine
CID 93338021
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pentan-1-amine
CID 63340721
N-methoxy-N-methyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 54306558
3-methyl-1-[(3-methylphenyl)methyl]piperazine
CID 64834386
1-[(3-methylphenyl)methyl]-4-[(1-propan-2-ylimidazol-2-yl)methyl]piperazine
CID 56881830

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-4-(3-methylsulfanylbutyl)piperazine?
The IUPAC name of 1-[(3-methylphenyl)methyl]-4-(3-methylsulfanylbutyl)piperazine (CID 56889495) is 1-[(3-methylphenyl)methyl]-4-(3-methylsulfanylbutyl)piperazine.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-4-(3-methylsulfanylbutyl)piperazine?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-4-(3-methylsulfanylbutyl)piperazine is CSC(C)CCN1CCN(Cc2cccc(C)c2)CC1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-4-(3-methylsulfanylbutyl)piperazine?
The InChIKey is CPBWKGIOCMMFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-15-5-4-6-17(13-15)14-19-11-9-18(10-12-19)8-7-16(2)20-3/h4-6,13,16H,7-12,14H2,1-3H3.
What are the key properties of 1-[(3-methylphenyl)methyl]-4-(3-methylsulfanylbutyl)piperazine?
1-[(3-methylphenyl)methyl]-4-(3-methylsulfanylbutyl)piperazine has a molecular weight of 292.49 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-4-(3-methylsulfanylbutyl)piperazine is sourced from PubChem (CID 56889495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).