2-N-(3-ethylsulfonylpropyl)-1-N,1-N,4-trimethylpentane-1,2-diamine

C13H30N2O2S — CID 65093049

IUPAC2-N-(3-ethylsulfonylpropyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCCS(=O)(=O)CCCNC(CC(C)C)CN(C)C
InChIInChI=1S/C13H30N2O2S/c1-6-18(16,17)9-7-8-14-13(10-12(2)3)11-15(4)5/h12-14H,6-11H2,1-5H3
InChIKeyOOJRCGIGVAFWKM-UHFFFAOYSA-N
MW278.46 g/mol
LogP1.38
Rot. Bonds10

About 2-N-(3-ethylsulfonylpropyl)-1-N,1-N,4-trimethylpentane-1,2-diamine

2-N-(3-ethylsulfonylpropyl)-1-N,1-N,4-trimethylpentane-1,2-diamine (PubChem CID 65093049) has the molecular formula C13H30N2O2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 2-N-(3-ethylsulfonylpropyl)-1-N,1-N,4-trimethylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-ethylsulfonylpropyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
PubChem CID65093049
Molecular FormulaC13H30N2O2S
Molecular Weight278.46 g/mol
Exact Mass278.20
IUPAC Name2-N-(3-ethylsulfonylpropyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
SMILESCCS(=O)(=O)CCCNC(CC(C)C)CN(C)C
InChIInChI=1S/C13H30N2O2S/c1-6-18(16,17)9-7-8-14-13(10-12(2)3)11-15(4)5/h12-14H,6-11H2,1-5H3
InChIKeyOOJRCGIGVAFWKM-UHFFFAOYSA-N
XLogP1.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 51.38
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

5-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]pentanoic acid
CID 103244197
methyl 4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]butanoate
CID 54963729
1-(dimethylamino)-4-methyl-2-(sulfamoylamino)pentane
CID 112689006
2-N-[2-(tert-butylamino)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 107445286
N-(3-ethylsulfonylpropyl)pentan-2-amine
CID 65093932
3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine
CID 107757850
N-(3-ethylsulfonylpropyl)-3,3-dimethylbutan-2-amine
CID 115647762
1-N,1-N,4-trimethyl-2-N-prop-2-enylpentane-1,2-diamine
CID 62140508
1-N,1-N,4-trimethyl-2-N-(2-pyrrolidin-1-ylethyl)pentane-1,2-diamine
CID 114015010
N-(3-ethylsulfonylpropyl)heptan-2-amine
CID 65093312
N-[1-(dimethylamino)-4-methylpentan-2-yl]-1-(propylamino)propane-2-sulfonamide
CID 106010670
methyl 2-(3-ethylsulfonylpropylamino)propanoate
CID 65092726

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-ethylsulfonylpropyl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
The IUPAC name of 2-N-(3-ethylsulfonylpropyl)-1-N,1-N,4-trimethylpentane-1,2-diamine (CID 65093049) is 2-N-(3-ethylsulfonylpropyl)-1-N,1-N,4-trimethylpentane-1,2-diamine.
What is the SMILES notation for 2-N-(3-ethylsulfonylpropyl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
The canonical SMILES for 2-N-(3-ethylsulfonylpropyl)-1-N,1-N,4-trimethylpentane-1,2-diamine is CCS(=O)(=O)CCCNC(CC(C)C)CN(C)C.
What is the InChIKey of 2-N-(3-ethylsulfonylpropyl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
The InChIKey is OOJRCGIGVAFWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O2S/c1-6-18(16,17)9-7-8-14-13(10-12(2)3)11-15(4)5/h12-14H,6-11H2,1-5H3.
What are the key properties of 2-N-(3-ethylsulfonylpropyl)-1-N,1-N,4-trimethylpentane-1,2-diamine?
2-N-(3-ethylsulfonylpropyl)-1-N,1-N,4-trimethylpentane-1,2-diamine has a molecular weight of 278.46 g/mol, XLogP of 1.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-ethylsulfonylpropyl)-1-N,1-N,4-trimethylpentane-1,2-diamine is sourced from PubChem (CID 65093049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).