N'-butyl-N'-tert-butyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine

C13H30N2S — CID 118585009

IUPACN'-butyl-N'-tert-butyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCCCCN(CCNCCSC)C(C)(C)C
InChIInChI=1S/C13H30N2S/c1-6-7-10-15(13(2,3)4)11-8-14-9-12-16-5/h14H,6-12H2,1-5H3
InChIKeyYAYISTIZWUMBKG-UHFFFAOYSA-N
MW246.46 g/mol
LogP2.84
Rot. Bonds9

About N'-butyl-N'-tert-butyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine

N'-butyl-N'-tert-butyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine (PubChem CID 118585009) has the molecular formula C13H30N2S and a molecular weight of 246.46 g/mol. Its IUPAC name is N'-butyl-N'-tert-butyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-butyl-N'-tert-butyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
PubChem CID118585009
Molecular FormulaC13H30N2S
Molecular Weight246.46 g/mol
Exact Mass246.21
IUPAC NameN'-butyl-N'-tert-butyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCCCCN(CCNCCSC)C(C)(C)C
InChIInChI=1S/C13H30N2S/c1-6-7-10-15(13(2,3)4)11-8-14-9-12-16-5/h14H,6-12H2,1-5H3
InChIKeyYAYISTIZWUMBKG-UHFFFAOYSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N'-butyl-N'-tert-butyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The IUPAC name of N'-butyl-N'-tert-butyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine (CID 118585009) is N'-butyl-N'-tert-butyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-butyl-N'-tert-butyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-butyl-N'-tert-butyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine is CCCCN(CCNCCSC)C(C)(C)C.
What is the InChIKey of N'-butyl-N'-tert-butyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
The InChIKey is YAYISTIZWUMBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2S/c1-6-7-10-15(13(2,3)4)11-8-14-9-12-16-5/h14H,6-12H2,1-5H3.
What are the key properties of N'-butyl-N'-tert-butyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine?
N'-butyl-N'-tert-butyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine has a molecular weight of 246.46 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N'-tert-butyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine is sourced from PubChem (CID 118585009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).