N'-methyl-N-(4-methylpentyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine

C12H28N2S — CID 112666034

IUPACN'-methyl-N-(4-methylpentyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCSCCN(C)CCNCCCC(C)C
InChIInChI=1S/C12H28N2S/c1-12(2)6-5-7-13-8-9-14(3)10-11-15-4/h12-13H,5-11H2,1-4H3
InChIKeyDFGBPLACXZTJSN-UHFFFAOYSA-N
MW232.44 g/mol
LogP2.31
Rot. Bonds10

About N'-methyl-N-(4-methylpentyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine

N'-methyl-N-(4-methylpentyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine (PubChem CID 112666034) has the molecular formula C12H28N2S and a molecular weight of 232.44 g/mol. Its IUPAC name is N'-methyl-N-(4-methylpentyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N-(4-methylpentyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine
PubChem CID112666034
Molecular FormulaC12H28N2S
Molecular Weight232.44 g/mol
Exact Mass232.20
IUPAC NameN'-methyl-N-(4-methylpentyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine
SMILESCSCCN(C)CCNCCCC(C)C
InChIInChI=1S/C12H28N2S/c1-12(2)6-5-7-13-8-9-14(3)10-11-15-4/h12-13H,5-11H2,1-4H3
InChIKeyDFGBPLACXZTJSN-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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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Related Compounds

N'-methyl-N-(3-methylbutyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112666080
N'-[2-(dimethylamino)ethyl]-N'-methyl-N-(4-methylpentyl)ethane-1,2-diamine
CID 63727214
N',N'-dimethyl-N-[2-[methyl(2-methylsulfanylethyl)amino]ethyl]ethane-1,2-diamine
CID 112666040
N'-methyl-N-(4-methylpentyl)-N'-propan-2-ylethane-1,2-diamine
CID 59420439
N'-ethyl-N'-methyl-N-(4-methylpentyl)propane-1,3-diamine
CID 167108595
N-hexyl-N'-methyl-N'-(3-methylbutyl)ethane-1,2-diamine
CID 62557407
N'-methyl-N-(4-methylpentyl)-N'-propylpentane-1,5-diamine
CID 175614170
N-methyl-2-methylsulfanyl-N-(2-methylsulfanylethyl)ethanamine
CID 72665446
N'-methyl-N'-(3-methylbutyl)-N-(3-propan-2-yloxypropyl)ethane-1,2-diamine
CID 62557410
N-(4-methylpentyl)-N',N'-dipropylethane-1,2-diamine
CID 62574119
N-(4-methylpentyl)-N'-(2-methylpropyl)-N'-propan-2-ylethane-1,2-diamine
CID 55088829
N-(2-iodoethyl)-4-methylpentan-1-amine
CID 114505662

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(4-methylpentyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine?
The IUPAC name of N'-methyl-N-(4-methylpentyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine (CID 112666034) is N'-methyl-N-(4-methylpentyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N-(4-methylpentyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N-(4-methylpentyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine is CSCCN(C)CCNCCCC(C)C.
What is the InChIKey of N'-methyl-N-(4-methylpentyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine?
The InChIKey is DFGBPLACXZTJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2S/c1-12(2)6-5-7-13-8-9-14(3)10-11-15-4/h12-13H,5-11H2,1-4H3.
What are the key properties of N'-methyl-N-(4-methylpentyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine?
N'-methyl-N-(4-methylpentyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine has a molecular weight of 232.44 g/mol, XLogP of 2.31, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(4-methylpentyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine is sourced from PubChem (CID 112666034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).