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

C13H19Cl2NO2S — CID 75426538

IUPACN-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCN(CCCCS(C)(=O)=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H19Cl2NO2S/c1-16(7-3-4-8-19(2,17)18)10-11-5-6-12(14)9-13(11)15/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyULDFVNIELUEGOW-UHFFFAOYSA-N
MW324.27 g/mol
LogP3.25
Rot. Bonds7

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

N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine (PubChem CID 75426538) has the molecular formula C13H19Cl2NO2S and a molecular weight of 324.27 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine
PubChem CID75426538
Molecular FormulaC13H19Cl2NO2S
Molecular Weight324.27 g/mol
Exact Mass323.05
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine
SMILESCN(CCCCS(C)(=O)=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H19Cl2NO2S/c1-16(7-3-4-8-19(2,17)18)10-11-5-6-12(14)9-13(11)15/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyULDFVNIELUEGOW-UHFFFAOYSA-N
XLogP3.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-Dichlorobenzyl)thiomorpholine
CID 1377068
4-(4-Chlorobenzyl)-1lambda~6~,4-thiazinane-1,1-dione
CID 3743586
4-(3-Chlorobenzyl)-1lambda~6~,4-thiazinane-1,1-dione
CID 4351291
Ticlopidine S-oxide
CID 131750720
4-(2-Chlorobenzyl)-1lambda~6~,4-thiazinane-1,1-dione
CID 4516450
(2R)-2-(4-chlorophenyl)-3-methylsulfonyl-1,3-thiazolidine
CID 949918
2-[(4-Chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
CID 53245410
N-[(2-chlorophenyl)methyl]-N-(3-methoxypropyl)-1,1-dioxothiolan-3-amine
CID 53530424
N-[(2-chloro-4-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 53531683
(2-Chloro-5-fluorobenzyl)(1,1-dioxidotetrahydro-3-thienyl)ethylamine
CID 70786210
1-[1-(4-Chlorophenyl)ethyl]-4-(3-methylsulfonylpropyl)piperazine
CID 71988832
1-[1-(4-Chlorophenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine
CID 71991602

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine (CID 75426538) is N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine is CN(CCCCS(C)(=O)=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine?
The InChIKey is ULDFVNIELUEGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO2S/c1-16(7-3-4-8-19(2,17)18)10-11-5-6-12(14)9-13(11)15/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine?
N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine has a molecular weight of 324.27 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 75426538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).