N-[2-[2-(butylamino)ethyldisulfanyl]ethyl]butan-1-amine

C12H28N2S2 — CID 86209040

IUPACN-[2-[2-(butylamino)ethyldisulfanyl]ethyl]butan-1-amine
SMILESCCCCNCCSSCCNCCCC
InChIInChI=1S/C12H28N2S2/c1-3-5-7-13-9-11-15-16-12-10-14-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyWXDZHMKBNKWUQD-UHFFFAOYSA-N
MW264.50 g/mol
LogP3.15
Rot. Bonds13

About N-[2-[2-(butylamino)ethyldisulfanyl]ethyl]butan-1-amine

N-[2-[2-(butylamino)ethyldisulfanyl]ethyl]butan-1-amine (PubChem CID 86209040) has the molecular formula C12H28N2S2 and a molecular weight of 264.50 g/mol. Its IUPAC name is N-[2-[2-(butylamino)ethyldisulfanyl]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-[2-(butylamino)ethyldisulfanyl]ethyl]butan-1-amine
PubChem CID86209040
Molecular FormulaC12H28N2S2
Molecular Weight264.50 g/mol
Exact Mass264.17
IUPAC NameN-[2-[2-(butylamino)ethyldisulfanyl]ethyl]butan-1-amine
SMILESCCCCNCCSSCCNCCCC
InChIInChI=1S/C12H28N2S2/c1-3-5-7-13-9-11-15-16-12-10-14-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyWXDZHMKBNKWUQD-UHFFFAOYSA-N
XLogP3.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[2-[2-(butylamino)ethyldisulfanyl]ethyl]butan-1-amine?
The IUPAC name of N-[2-[2-(butylamino)ethyldisulfanyl]ethyl]butan-1-amine (CID 86209040) is N-[2-[2-(butylamino)ethyldisulfanyl]ethyl]butan-1-amine.
What is the SMILES notation for N-[2-[2-(butylamino)ethyldisulfanyl]ethyl]butan-1-amine?
The canonical SMILES for N-[2-[2-(butylamino)ethyldisulfanyl]ethyl]butan-1-amine is CCCCNCCSSCCNCCCC.
What is the InChIKey of N-[2-[2-(butylamino)ethyldisulfanyl]ethyl]butan-1-amine?
The InChIKey is WXDZHMKBNKWUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2S2/c1-3-5-7-13-9-11-15-16-12-10-14-8-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of N-[2-[2-(butylamino)ethyldisulfanyl]ethyl]butan-1-amine?
N-[2-[2-(butylamino)ethyldisulfanyl]ethyl]butan-1-amine has a molecular weight of 264.50 g/mol, XLogP of 3.15, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(butylamino)ethyldisulfanyl]ethyl]butan-1-amine is sourced from PubChem (CID 86209040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).