2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine

C13H22N2O2S — CID 113283230

IUPAC2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine
SMILESCCC(N)(CC)CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H22N2O2S/c1-4-13(14,5-2)10-15-11-6-8-12(9-7-11)18(3,16)17/h6-9,15H,4-5,10,14H2,1-3H3
InChIKeyICQZZYPXVWBMBW-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.02
Rot. Bonds6

About 2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine

2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine (PubChem CID 113283230) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine
PubChem CID113283230
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine
SMILESCCC(N)(CC)CNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H22N2O2S/c1-4-13(14,5-2)10-15-11-6-8-12(9-7-11)18(3,16)17/h6-9,15H,4-5,10,14H2,1-3H3
InChIKeyICQZZYPXVWBMBW-UHFFFAOYSA-N
XLogP2.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine
CID 115306206
(2S,3R)-2,3-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
CID 97350854
methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate
CID 79629519
N-(3,3-dimethylbutyl)-4-methylsulfonylaniline
CID 60911880
N-(2,2-dimethylbutyl)-4-ethylsulfonylaniline
CID 103462508
2,4-dimethyl-1-(4-methylsulfonylanilino)pentan-2-ol
CID 66178421
4-methylsulfonyl-N-nonylaniline
CID 43129285
2-amino-2-methyl-N-(4-methylsulfonylphenyl)propanamide
CID 61264590
2-ethyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 115251246
3-amino-3-methyl-N-(4-methylsulfonylphenyl)butanamide
CID 64683356
2-methyl-N'-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 65035671
4-methylsulfonyl-N-(2-thiophen-3-ylethyl)aniline
CID 54954134

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine?
The IUPAC name of 2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine (CID 113283230) is 2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine.
What is the SMILES notation for 2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine?
The canonical SMILES for 2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine is CCC(N)(CC)CNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine?
The InChIKey is ICQZZYPXVWBMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-4-13(14,5-2)10-15-11-6-8-12(9-7-11)18(3,16)17/h6-9,15H,4-5,10,14H2,1-3H3.
What are the key properties of 2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine?
2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine has a molecular weight of 270.40 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-N-(4-methylsulfonylphenyl)butane-1,2-diamine is sourced from PubChem (CID 113283230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).