2-[2-[2,4,6-tris(aminomethyl)phenyl]ethyldisulfanyl]ethanamine

C13H24N4S2 — CID 175572256

IUPAC2-[2-[2,4,6-tris(aminomethyl)phenyl]ethyldisulfanyl]ethanamine
SMILESNCCSSCCc1c(CN)cc(CN)cc1CN
InChIInChI=1S/C13H24N4S2/c14-2-4-19-18-3-1-13-11(8-16)5-10(7-15)6-12(13)9-17/h5-6H,1-4,7-9,14-17H2
InChIKeyYOJKJSUZDGQPSC-UHFFFAOYSA-N
MW300.50 g/mol
LogP0.95
Rot. Bonds9

About 2-[2-[2,4,6-tris(aminomethyl)phenyl]ethyldisulfanyl]ethanamine

2-[2-[2,4,6-tris(aminomethyl)phenyl]ethyldisulfanyl]ethanamine (PubChem CID 175572256) has the molecular formula C13H24N4S2 and a molecular weight of 300.50 g/mol. Its IUPAC name is 2-[2-[2,4,6-tris(aminomethyl)phenyl]ethyldisulfanyl]ethanamine.

Molecular Properties

Compound Name2-[2-[2,4,6-tris(aminomethyl)phenyl]ethyldisulfanyl]ethanamine
PubChem CID175572256
Molecular FormulaC13H24N4S2
Molecular Weight300.50 g/mol
Exact Mass300.14
IUPAC Name2-[2-[2,4,6-tris(aminomethyl)phenyl]ethyldisulfanyl]ethanamine
SMILESNCCSSCCc1c(CN)cc(CN)cc1CN
InChIInChI=1S/C13H24N4S2/c14-2-4-19-18-3-1-13-11(8-16)5-10(7-15)6-12(13)9-17/h5-6H,1-4,7-9,14-17H2
InChIKeyYOJKJSUZDGQPSC-UHFFFAOYSA-N
XLogP0.95
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.50
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,4,6-tris(aminomethyl)phenyl]ethyldisulfanyl]ethanamine?
The IUPAC name of 2-[2-[2,4,6-tris(aminomethyl)phenyl]ethyldisulfanyl]ethanamine (CID 175572256) is 2-[2-[2,4,6-tris(aminomethyl)phenyl]ethyldisulfanyl]ethanamine.
What is the SMILES notation for 2-[2-[2,4,6-tris(aminomethyl)phenyl]ethyldisulfanyl]ethanamine?
The canonical SMILES for 2-[2-[2,4,6-tris(aminomethyl)phenyl]ethyldisulfanyl]ethanamine is NCCSSCCc1c(CN)cc(CN)cc1CN.
What is the InChIKey of 2-[2-[2,4,6-tris(aminomethyl)phenyl]ethyldisulfanyl]ethanamine?
The InChIKey is YOJKJSUZDGQPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S2/c14-2-4-19-18-3-1-13-11(8-16)5-10(7-15)6-12(13)9-17/h5-6H,1-4,7-9,14-17H2.
What are the key properties of 2-[2-[2,4,6-tris(aminomethyl)phenyl]ethyldisulfanyl]ethanamine?
2-[2-[2,4,6-tris(aminomethyl)phenyl]ethyldisulfanyl]ethanamine has a molecular weight of 300.50 g/mol, XLogP of 0.95, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,4,6-tris(aminomethyl)phenyl]ethyldisulfanyl]ethanamine is sourced from PubChem (CID 175572256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).