1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine

C14H21Cl2NO2S — CID 115820918

IUPAC1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H21Cl2NO2S/c1-3-6-17-14(5-4-7-20(2,18)19)11-8-12(15)10-13(16)9-11/h8-10,14,17H,3-7H2,1-2H3
InChIKeyFNLOMGJDCFMOBQ-UHFFFAOYSA-N
MW338.30 g/mol
LogP3.86
Rot. Bonds8

About 1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine

1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine (PubChem CID 115820918) has the molecular formula C14H21Cl2NO2S and a molecular weight of 338.30 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
PubChem CID115820918
Molecular FormulaC14H21Cl2NO2S
Molecular Weight338.30 g/mol
Exact Mass337.07
IUPAC Name1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H21Cl2NO2S/c1-3-6-17-14(5-4-7-20(2,18)19)11-8-12(15)10-13(16)9-11/h8-10,14,17H,3-7H2,1-2H3
InChIKeyFNLOMGJDCFMOBQ-UHFFFAOYSA-N
XLogP3.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 63192278
1-(3-chloro-4-iodophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 103214795
1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 63192372
1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 107945284
3-methylsulfonyl-N-propyl-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 62603368
1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine
CID 115865190
1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820969
1-(3,5-dichlorophenyl)-N-propylbut-3-en-1-amine
CID 115815027
1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820254
1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 62601882
1-(3-chlorophenyl)sulfanyl-5-methylsulfonyl-N-propylpentan-2-amine
CID 66147486
4-ethylsulfonyl-1-(5-methylfuran-3-yl)-N-propylbutan-1-amine
CID 115865314

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The IUPAC name of 1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine (CID 115820918) is 1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine is CCCNC(CCCS(C)(=O)=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The InChIKey is FNLOMGJDCFMOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NO2S/c1-3-6-17-14(5-4-7-20(2,18)19)11-8-12(15)10-13(16)9-11/h8-10,14,17H,3-7H2,1-2H3.
What are the key properties of 1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine has a molecular weight of 338.30 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine is sourced from PubChem (CID 115820918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).