N-(3-ethoxypropyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine

C12H28N2OS — CID 112666209

IUPACN-(3-ethoxypropyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
SMILESCCOCCCNCCN(C)C(C)CSC
InChIInChI=1S/C12H28N2OS/c1-5-15-10-6-7-13-8-9-14(3)12(2)11-16-4/h12-13H,5-11H2,1-4H3
InChIKeyLCMUSAWHIUTOCS-UHFFFAOYSA-N
MW248.44 g/mol
LogP1.69
Rot. Bonds11

About N-(3-ethoxypropyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine

N-(3-ethoxypropyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine (PubChem CID 112666209) has the molecular formula C12H28N2OS and a molecular weight of 248.44 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
PubChem CID112666209
Molecular FormulaC12H28N2OS
Molecular Weight248.44 g/mol
Exact Mass248.19
IUPAC NameN-(3-ethoxypropyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
SMILESCCOCCCNCCN(C)C(C)CSC
InChIInChI=1S/C12H28N2OS/c1-5-15-10-6-7-13-8-9-14(3)12(2)11-16-4/h12-13H,5-11H2,1-4H3
InChIKeyLCMUSAWHIUTOCS-UHFFFAOYSA-N
XLogP1.69
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxybutyl)-N'-methyl-N'-(3-methylbutan-2-yl)ethane-1,2-diamine
CID 62561753
1-N-(3-ethoxypropyl)-2-N-methyl-2-N-propylpropane-1,2-diamine
CID 62568786
N-(3-ethoxypropyl)-2-methyl-3-methylsulfanylpropan-1-amine
CID 65175780
N-(3-ethoxypropyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)ethane-1,2-diamine
CID 62556118
1-N-(3-ethoxypropyl)-2-N-methyl-2-N-propan-2-ylpropane-1,2-diamine
CID 62558324
1-N-(3-ethoxypropyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 62558176
N-[3-(2-methoxyethoxy)propyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 103409489
3-ethoxy-N-(2-propan-2-ylsulfanylethyl)propan-1-amine
CID 62579302
N'-(2,2-dimethylpropyl)-N-(3-ethoxypropyl)-N'-methylethane-1,2-diamine
CID 62557181
N-butyl-N'-(1-methoxypropan-2-yl)-N'-methylethane-1,2-diamine
CID 62555171
N-cyclopropyl-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 112661279
2-N-[3-(dimethylamino)propyl]-1-N-(3-ethoxypropyl)-2-N-ethylpropane-1,2-diamine
CID 102997787

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-(3-ethoxypropyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine (CID 112666209) is N-(3-ethoxypropyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(3-ethoxypropyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-(3-ethoxypropyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine is CCOCCCNCCN(C)C(C)CSC.
What is the InChIKey of N-(3-ethoxypropyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
The InChIKey is LCMUSAWHIUTOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2OS/c1-5-15-10-6-7-13-8-9-14(3)12(2)11-16-4/h12-13H,5-11H2,1-4H3.
What are the key properties of N-(3-ethoxypropyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
N-(3-ethoxypropyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine has a molecular weight of 248.44 g/mol, XLogP of 1.69, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 112666209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).