N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine

C12H17Cl2NO2S — CID 54906241

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
SMILESCC(NCCCS(C)(=O)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H17Cl2NO2S/c1-9(15-6-3-7-18(2,16)17)11-5-4-10(13)8-12(11)14/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeySCZLNOMUAPAOTA-UHFFFAOYSA-N
MW310.25 g/mol
LogP3.08
Rot. Bonds6

About N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine

N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine (PubChem CID 54906241) has the molecular formula C12H17Cl2NO2S and a molecular weight of 310.25 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
PubChem CID54906241
Molecular FormulaC12H17Cl2NO2S
Molecular Weight310.25 g/mol
Exact Mass309.04
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
SMILESCC(NCCCS(C)(=O)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H17Cl2NO2S/c1-9(15-6-3-7-18(2,16)17)11-5-4-10(13)8-12(11)14/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeySCZLNOMUAPAOTA-UHFFFAOYSA-N
XLogP3.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-N-(2-propan-2-ylsulfonylethyl)ethanamine
CID 103864785
1-(4-bromo-2-chlorophenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 82773613
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 81372354
N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfinylpropan-1-amine
CID 115720989
4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]butanenitrile
CID 28579571
N-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79557984
N-[1-(2,4-dichlorophenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62635920
N-[1-(2,4-dichlorophenyl)ethyl]-3-(propylamino)propane-1-sulfonamide
CID 106031101
N-[(1S)-1-(2-methylphenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 81375092
N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 103915804
N-[2-[1-(4-bromo-2-chlorophenyl)ethylamino]ethyl]methanesulfonamide
CID 82773914
3-[1-(2,4-dichlorophenyl)ethylamino]-N-methylpropanamide
CID 55025461

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine (CID 54906241) is N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine is CC(NCCCS(C)(=O)=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is SCZLNOMUAPAOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO2S/c1-9(15-6-3-7-18(2,16)17)11-5-4-10(13)8-12(11)14/h4-5,8-9,15H,3,6-7H2,1-2H3.
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 310.25 g/mol, XLogP of 3.08, 6 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]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 54906241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).