2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine

C12H20N2O2S — CID 115251246

IUPAC2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine
SMILESCCC(CN)CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H20N2O2S/c1-3-10(8-13)9-14-11-4-6-12(7-5-11)17(2,15)16/h4-7,10,14H,3,8-9,13H2,1-2H3
InChIKeyMHUUBQIQSUSTFP-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.49
Rot. Bonds6

About 2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine

2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine (PubChem CID 115251246) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine.

Molecular Properties

Compound Name2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine
PubChem CID115251246
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine
SMILESCCC(CN)CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H20N2O2S/c1-3-10(8-13)9-14-11-4-6-12(7-5-11)17(2,15)16/h4-7,10,14H,3,8-9,13H2,1-2H3
InChIKeyMHUUBQIQSUSTFP-UHFFFAOYSA-N
XLogP1.49
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 65035671
N-(2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylaniline
CID 63966797
2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine
CID 113283230
N-(2-ethylbutyl)-6-methylsulfonylpyridin-3-amine
CID 43675220
N'-[(4-methylsulfonylphenyl)methyl]-2-propylpropane-1,3-diamine
CID 65233313
(2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
CID 97350854
(2S,3S)-2-amino-3-methyl-N-(4-methylsulfonylphenyl)pentanamide
CID 61148897
4-methyl-5-(4-methylsulfonylanilino)pentanoic acid
CID 82682615
N-(3-methylpentan-2-yl)-4-methylsulfonylaniline
CID 43201165
4-methylsulfonyl-N-nonylaniline
CID 43129285
[3-ethyl-1-(4-methylsulfonylphenyl)pentyl]hydrazine
CID 105330976
N-[[1-(aminomethyl)cyclopropyl]methyl]-4-methylsulfonylaniline
CID 113313747

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine?
The IUPAC name of 2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine (CID 115251246) is 2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine.
What is the SMILES notation for 2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine?
The canonical SMILES for 2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine is CCC(CN)CNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine?
The InChIKey is MHUUBQIQSUSTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-3-10(8-13)9-14-11-4-6-12(7-5-11)17(2,15)16/h4-7,10,14H,3,8-9,13H2,1-2H3.
What are the key properties of 2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine?
2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine has a molecular weight of 256.37 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine is sourced from PubChem (CID 115251246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).