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

C12H28N2S — CID 118584983

IUPACN'-tert-butyl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine
SMILESCCCN(CCNCCSC)C(C)(C)C
InChIInChI=1S/C12H28N2S/c1-6-9-14(12(2,3)4)10-7-13-8-11-15-5/h13H,6-11H2,1-5H3
InChIKeyDZVKURPOLASXQC-UHFFFAOYSA-N
MW232.44 g/mol
LogP2.45
Rot. Bonds8

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

N'-tert-butyl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine (PubChem CID 118584983) has the molecular formula C12H28N2S and a molecular weight of 232.44 g/mol. Its IUPAC name is N'-tert-butyl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine
PubChem CID118584983
Molecular FormulaC12H28N2S
Molecular Weight232.44 g/mol
Exact Mass232.20
IUPAC NameN'-tert-butyl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine
SMILESCCCN(CCNCCSC)C(C)(C)C
InChIInChI=1S/C12H28N2S/c1-6-9-14(12(2,3)4)10-7-13-8-11-15-5/h13H,6-11H2,1-5H3
InChIKeyDZVKURPOLASXQC-UHFFFAOYSA-N
XLogP2.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.44
LogP ≤ 52.45
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'-tert-butyl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine (CID 118584983) is N'-tert-butyl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine is CCCN(CCNCCSC)C(C)(C)C.
What is the InChIKey of N'-tert-butyl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine?
The InChIKey is DZVKURPOLASXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2S/c1-6-9-14(12(2,3)4)10-7-13-8-11-15-5/h13H,6-11H2,1-5H3.
What are the key properties of N'-tert-butyl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine?
N'-tert-butyl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine has a molecular weight of 232.44 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine is sourced from PubChem (CID 118584983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).