N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine

C13H19Cl2NO2S — CID 79557984

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(NCC(C)(C)S(C)(=O)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H19Cl2NO2S/c1-9(11-6-5-10(14)7-12(11)15)16-8-13(2,3)19(4,17)18/h5-7,9,16H,8H2,1-4H3
InChIKeyISQPBZLIWBGGRQ-UHFFFAOYSA-N
MW324.27 g/mol
LogP3.47
Rot. Bonds5

About N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine

N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 79557984) has the molecular formula C13H19Cl2NO2S and a molecular weight of 324.27 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID79557984
Molecular FormulaC13H19Cl2NO2S
Molecular Weight324.27 g/mol
Exact Mass323.05
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(NCC(C)(C)S(C)(=O)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H19Cl2NO2S/c1-9(11-6-5-10(14)7-12(11)15)16-8-13(2,3)19(4,17)18/h5-7,9,16H,8H2,1-4H3
InChIKeyISQPBZLIWBGGRQ-UHFFFAOYSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 54906241
1-[1-(2,4-dichlorophenyl)ethylamino]-2-phenylpropan-2-ol
CID 62373504
1-(2,4-dichlorophenyl)-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 103864785
N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 103787855
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 26602537
N-[1-(2,4-dichlorophenyl)ethyl]ethanesulfonamide
CID 47108536
N-[1-(2,4-dichlorophenyl)ethyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904235
(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]propan-2-ol
CID 93082094
(1S)-N-[(4-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 11738554
N-[1-(2,4-dichlorophenyl)ethyl]but-2-yn-1-amine
CID 62312519
N-[1-(2,4-dichlorophenyl)ethyl]-2-methylpentan-1-amine
CID 43095140
2-[[1-(2,4-dichlorophenyl)ethylamino]methyl]prop-2-enoic acid
CID 103233973

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine (CID 79557984) is N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine is CC(NCC(C)(C)S(C)(=O)=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is ISQPBZLIWBGGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO2S/c1-9(11-6-5-10(14)7-12(11)15)16-8-13(2,3)19(4,17)18/h5-7,9,16H,8H2,1-4H3.
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine?
N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 324.27 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 79557984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).