1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine

C14H23ClN2O2S — CID 79859395

IUPAC1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine
SMILESCNC(CCN(C)CCS(C)(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H23ClN2O2S/c1-16-14(12-4-6-13(15)7-5-12)8-9-17(2)10-11-20(3,18)19/h4-7,14,16H,8-11H2,1-3H3
InChIKeyHHWMWSAAWDTRIT-UHFFFAOYSA-N
MW318.87 g/mol
LogP1.97
Rot. Bonds8

About 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine

1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine (PubChem CID 79859395) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine
PubChem CID79859395
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC Name1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine
SMILESCNC(CCN(C)CCS(C)(=O)=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H23ClN2O2S/c1-16-14(12-4-6-13(15)7-5-12)8-9-17(2)10-11-20(3,18)19/h4-7,14,16H,8-11H2,1-3H3
InChIKeyHHWMWSAAWDTRIT-UHFFFAOYSA-N
XLogP1.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N,N'-dimethyl-N'-(3-methylbutyl)propane-1,3-diamine
CID 55099254
2-[[3-(4-chlorophenyl)-3-(methylamino)propyl]-methylamino]ethanol
CID 62643807
1-(4-chlorophenyl)-N,N'-dimethyl-N'-[(2-methylfuran-3-yl)methyl]propane-1,3-diamine
CID 62644722
1-(4-chlorophenyl)-N',N'-diethyl-N-methylpropane-1,3-diamine
CID 62643562
1-(3-chloro-4-fluorophenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 55182167
1-(4-chlorophenyl)-N,N'-dimethyl-N'-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 62643334
1-(4-chlorophenyl)-N'-(3,3-dimethylbutan-2-yl)-N,N'-dimethylpropane-1,3-diamine
CID 62645380
1-(4-chlorophenyl)-N-ethyl-N'-methyl-N'-propylpropane-1,3-diamine
CID 62643420
N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 62984219
1-(4-chlorophenyl)-N-methylpentan-1-amine
CID 11708302
1-(3-chlorophenyl)-N,N'-dimethyl-N'-propylpropane-1,3-diamine
CID 55098697
1-(4-chlorophenyl)-2-fluoro-N-methylethanamine
CID 83817763

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine?
The IUPAC name of 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine (CID 79859395) is 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine.
What is the SMILES notation for 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine?
The canonical SMILES for 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine is CNC(CCN(C)CCS(C)(=O)=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine?
The InChIKey is HHWMWSAAWDTRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S/c1-16-14(12-4-6-13(15)7-5-12)8-9-17(2)10-11-20(3,18)19/h4-7,14,16H,8-11H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine?
1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine has a molecular weight of 318.87 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N,N'-dimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine is sourced from PubChem (CID 79859395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).