4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine

C11H25N3S — CID 82892012

IUPAC4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine
SMILESCC(N)CCSCCN1CCN(C)CC1
InChIInChI=1S/C11H25N3S/c1-11(12)3-9-15-10-8-14-6-4-13(2)5-7-14/h11H,3-10,12H2,1-2H3
InChIKeyAUGKZWNEJLVBOL-UHFFFAOYSA-N
MW231.41 g/mol
LogP0.70
Rot. Bonds6

About 4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine

4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine (PubChem CID 82892012) has the molecular formula C11H25N3S and a molecular weight of 231.41 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine
PubChem CID82892012
Molecular FormulaC11H25N3S
Molecular Weight231.41 g/mol
Exact Mass231.18
IUPAC Name4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine
SMILESCC(N)CCSCCN1CCN(C)CC1
InChIInChI=1S/C11H25N3S/c1-11(12)3-9-15-10-8-14-6-4-13(2)5-7-14/h11H,3-10,12H2,1-2H3
InChIKeyAUGKZWNEJLVBOL-UHFFFAOYSA-N
XLogP0.70
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.41
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine?
The IUPAC name of 4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine (CID 82892012) is 4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine.
What is the SMILES notation for 4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine?
The canonical SMILES for 4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine is CC(N)CCSCCN1CCN(C)CC1.
What is the InChIKey of 4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine?
The InChIKey is AUGKZWNEJLVBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3S/c1-11(12)3-9-15-10-8-14-6-4-13(2)5-7-14/h11H,3-10,12H2,1-2H3.
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine?
4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine has a molecular weight of 231.41 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]butan-2-amine is sourced from PubChem (CID 82892012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).