3-[2,6-dimethyl-4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propan-1-amine

C18H31N3S — CID 3057390

IUPAC3-[2,6-dimethyl-4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propan-1-amine
SMILESCC(C)Sc1ccccc1N1CC(C)N(CCCN)C(C)C1
InChIInChI=1S/C18H31N3S/c1-14(2)22-18-9-6-5-8-17(18)20-12-15(3)21(11-7-10-19)16(4)13-20/h5-6,8-9,14-16H,7,10-13,19H2,1-4H3
InChIKeyKRDSUINJDSHSME-UHFFFAOYSA-N
MW321.53 g/mol
LogP3.43
Rot. Bonds6

About 3-[2,6-dimethyl-4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propan-1-amine

3-[2,6-dimethyl-4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propan-1-amine (PubChem CID 3057390) has the molecular formula C18H31N3S and a molecular weight of 321.53 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[2,6-dimethyl-4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propan-1-amine
PubChem CID3057390
Molecular FormulaC18H31N3S
Molecular Weight321.53 g/mol
Exact Mass321.22
IUPAC Name3-[2,6-dimethyl-4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propan-1-amine
SMILESCC(C)Sc1ccccc1N1CC(C)N(CCCN)C(C)C1
InChIInChI=1S/C18H31N3S/c1-14(2)22-18-9-6-5-8-17(18)20-12-15(3)21(11-7-10-19)16(4)13-20/h5-6,8-9,14-16H,7,10-13,19H2,1-4H3
InChIKeyKRDSUINJDSHSME-UHFFFAOYSA-N
XLogP3.43
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propan-1-amine?
The IUPAC name of 3-[2,6-dimethyl-4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propan-1-amine (CID 3057390) is 3-[2,6-dimethyl-4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propan-1-amine.
What is the SMILES notation for 3-[2,6-dimethyl-4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propan-1-amine?
The canonical SMILES for 3-[2,6-dimethyl-4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propan-1-amine is CC(C)Sc1ccccc1N1CC(C)N(CCCN)C(C)C1.
What is the InChIKey of 3-[2,6-dimethyl-4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propan-1-amine?
The InChIKey is KRDSUINJDSHSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3S/c1-14(2)22-18-9-6-5-8-17(18)20-12-15(3)21(11-7-10-19)16(4)13-20/h5-6,8-9,14-16H,7,10-13,19H2,1-4H3.
What are the key properties of 3-[2,6-dimethyl-4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propan-1-amine?
3-[2,6-dimethyl-4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propan-1-amine has a molecular weight of 321.53 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 3057390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).