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

C16H27N3S — CID 3057391

IUPAC3-[2,6-dimethyl-4-(2-methylsulfanylphenyl)piperazin-1-yl]propan-1-amine
SMILESCSc1ccccc1N1CC(C)N(CCCN)C(C)C1
InChIInChI=1S/C16H27N3S/c1-13-11-18(12-14(2)19(13)10-6-9-17)15-7-4-5-8-16(15)20-3/h4-5,7-8,13-14H,6,9-12,17H2,1-3H3
InChIKeyXUZDNHQOYLQFKR-UHFFFAOYSA-N
MW293.48 g/mol
LogP2.66
Rot. Bonds5

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

3-[2,6-dimethyl-4-(2-methylsulfanylphenyl)piperazin-1-yl]propan-1-amine (PubChem CID 3057391) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-(2-methylsulfanylphenyl)piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[2,6-dimethyl-4-(2-methylsulfanylphenyl)piperazin-1-yl]propan-1-amine
PubChem CID3057391
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC Name3-[2,6-dimethyl-4-(2-methylsulfanylphenyl)piperazin-1-yl]propan-1-amine
SMILESCSc1ccccc1N1CC(C)N(CCCN)C(C)C1
InChIInChI=1S/C16H27N3S/c1-13-11-18(12-14(2)19(13)10-6-9-17)15-7-4-5-8-16(15)20-3/h4-5,7-8,13-14H,6,9-12,17H2,1-3H3
InChIKeyXUZDNHQOYLQFKR-UHFFFAOYSA-N
XLogP2.66
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 52.66
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-methylsulfanylphenyl)piperazin-1-yl]propan-1-amine?
The IUPAC name of 3-[2,6-dimethyl-4-(2-methylsulfanylphenyl)piperazin-1-yl]propan-1-amine (CID 3057391) is 3-[2,6-dimethyl-4-(2-methylsulfanylphenyl)piperazin-1-yl]propan-1-amine.
What is the SMILES notation for 3-[2,6-dimethyl-4-(2-methylsulfanylphenyl)piperazin-1-yl]propan-1-amine?
The canonical SMILES for 3-[2,6-dimethyl-4-(2-methylsulfanylphenyl)piperazin-1-yl]propan-1-amine is CSc1ccccc1N1CC(C)N(CCCN)C(C)C1.
What is the InChIKey of 3-[2,6-dimethyl-4-(2-methylsulfanylphenyl)piperazin-1-yl]propan-1-amine?
The InChIKey is XUZDNHQOYLQFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-13-11-18(12-14(2)19(13)10-6-9-17)15-7-4-5-8-16(15)20-3/h4-5,7-8,13-14H,6,9-12,17H2,1-3H3.
What are the key properties of 3-[2,6-dimethyl-4-(2-methylsulfanylphenyl)piperazin-1-yl]propan-1-amine?
3-[2,6-dimethyl-4-(2-methylsulfanylphenyl)piperazin-1-yl]propan-1-amine has a molecular weight of 293.48 g/mol, XLogP of 2.66, 5 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-methylsulfanylphenyl)piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 3057391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).