1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine

C16H26ClNO2S — CID 115865190

IUPAC1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(=O)(=O)CC)c1cc(Cl)ccc1C
InChIInChI=1S/C16H26ClNO2S/c1-4-10-18-16(7-6-11-21(19,20)5-2)15-12-14(17)9-8-13(15)3/h8-9,12,16,18H,4-7,10-11H2,1-3H3
InChIKeyHHFHOOOFQXYARZ-UHFFFAOYSA-N
MW331.91 g/mol
LogP3.90
Rot. Bonds9

About 1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine

1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine (PubChem CID 115865190) has the molecular formula C16H26ClNO2S and a molecular weight of 331.91 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine
PubChem CID115865190
Molecular FormulaC16H26ClNO2S
Molecular Weight331.91 g/mol
Exact Mass331.14
IUPAC Name1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(=O)(=O)CC)c1cc(Cl)ccc1C
InChIInChI=1S/C16H26ClNO2S/c1-4-10-18-16(7-6-11-21(19,20)5-2)15-12-14(17)9-8-13(15)3/h8-9,12,16,18H,4-7,10-11H2,1-3H3
InChIKeyHHFHOOOFQXYARZ-UHFFFAOYSA-N
XLogP3.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.91
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methylphenyl)-5-methyl-N-propylhexan-1-amine
CID 105028577
1-(5-chloro-2-methylphenyl)-N-ethylhexan-1-amine
CID 115837624
1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine
CID 115865316
1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-propylbutan-1-amine
CID 103406216
1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine
CID 114977026
4-ethylsulfonyl-1-(3-methylfuran-2-yl)-N-propylbutan-1-amine
CID 104806146
1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820969
1-(3,5-dichlorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820918
4-ethylsulfonyl-1-(5-methylfuran-3-yl)-N-propylbutan-1-amine
CID 115865314
1-(2-bromo-4-chlorophenyl)-N-propylhexan-1-amine
CID 107992534
1-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 63192278
1-(5-chloro-2-methylphenyl)-N-methylnonan-1-amine
CID 115835500

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine (CID 115865190) is 1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine is CCCNC(CCCS(=O)(=O)CC)c1cc(Cl)ccc1C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine?
The InChIKey is HHFHOOOFQXYARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2S/c1-4-10-18-16(7-6-11-21(19,20)5-2)15-12-14(17)9-8-13(15)3/h8-9,12,16,18H,4-7,10-11H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine?
1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine has a molecular weight of 331.91 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine is sourced from PubChem (CID 115865190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).