N'-butan-2-yl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine

C12H28N2S — CID 118585013

IUPACN'-butan-2-yl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine
SMILESCCCN(CCNCCSC)C(C)CC
InChIInChI=1S/C12H28N2S/c1-5-9-14(12(3)6-2)10-7-13-8-11-15-4/h12-13H,5-11H2,1-4H3
InChIKeyCDTUSJGJMZJCIS-UHFFFAOYSA-N
MW232.44 g/mol
LogP2.45
Rot. Bonds10

About N'-butan-2-yl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine

N'-butan-2-yl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine (PubChem CID 118585013) has the molecular formula C12H28N2S and a molecular weight of 232.44 g/mol. Its IUPAC name is N'-butan-2-yl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-butan-2-yl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine
PubChem CID118585013
Molecular FormulaC12H28N2S
Molecular Weight232.44 g/mol
Exact Mass232.20
IUPAC NameN'-butan-2-yl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine
SMILESCCCN(CCNCCSC)C(C)CC
InChIInChI=1S/C12H28N2S/c1-5-9-14(12(3)6-2)10-7-13-8-11-15-4/h12-13H,5-11H2,1-4H3
InChIKeyCDTUSJGJMZJCIS-UHFFFAOYSA-N
XLogP2.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
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'-butan-2-yl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine?
The IUPAC name of N'-butan-2-yl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine (CID 118585013) is N'-butan-2-yl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine.
What is the SMILES notation for N'-butan-2-yl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine?
The canonical SMILES for N'-butan-2-yl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine is CCCN(CCNCCSC)C(C)CC.
What is the InChIKey of N'-butan-2-yl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine?
The InChIKey is CDTUSJGJMZJCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2S/c1-5-9-14(12(3)6-2)10-7-13-8-11-15-4/h12-13H,5-11H2,1-4H3.
What are the key properties of N'-butan-2-yl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine?
N'-butan-2-yl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine has a molecular weight of 232.44 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-N-(2-methylsulfanylethyl)-N'-propylethane-1,2-diamine is sourced from PubChem (CID 118585013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).