N-[1-(2,4-dimethylphenyl)-2-(3-methylbutan-2-ylsulfinyl)ethyl]propan-1-amine

C18H31NOS — CID 107759461

IUPACN-[1-(2,4-dimethylphenyl)-2-(3-methylbutan-2-ylsulfinyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)C(C)C(C)C)c1ccc(C)cc1C
InChIInChI=1S/C18H31NOS/c1-7-10-19-18(12-21(20)16(6)13(2)3)17-9-8-14(4)11-15(17)5/h8-9,11,13,16,18-19H,7,10,12H2,1-6H3
InChIKeyDJPPZIANCFMCQL-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.14
Rot. Bonds8

About N-[1-(2,4-dimethylphenyl)-2-(3-methylbutan-2-ylsulfinyl)ethyl]propan-1-amine

N-[1-(2,4-dimethylphenyl)-2-(3-methylbutan-2-ylsulfinyl)ethyl]propan-1-amine (PubChem CID 107759461) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is N-[1-(2,4-dimethylphenyl)-2-(3-methylbutan-2-ylsulfinyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-dimethylphenyl)-2-(3-methylbutan-2-ylsulfinyl)ethyl]propan-1-amine
PubChem CID107759461
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC NameN-[1-(2,4-dimethylphenyl)-2-(3-methylbutan-2-ylsulfinyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)C(C)C(C)C)c1ccc(C)cc1C
InChIInChI=1S/C18H31NOS/c1-7-10-19-18(12-21(20)16(6)13(2)3)17-9-8-14(4)11-15(17)5/h8-9,11,13,16,18-19H,7,10,12H2,1-6H3
InChIKeyDJPPZIANCFMCQL-UHFFFAOYSA-N
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-butan-2-ylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine
CID 64651695
N-[2-tert-butylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine
CID 64651316
1-(2,4-dimethylphenyl)-3-methyl-N-propylhexan-1-amine
CID 115845635
1-(2,4-dimethylphenyl)-5-methyl-N-propylhexan-1-amine
CID 105028958
1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine
CID 114977787
N-[2-butan-2-ylsulfinyl-1-(2-methylphenyl)ethyl]propan-1-amine
CID 64651076
1-(2,4-dimethylphenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 115848588
ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate
CID 65235879
2-(2,4-dimethylphenyl)-2-(propylamino)acetonitrile
CID 43115225
N-[1-(4-methylphenyl)-2-propan-2-ylsulfinylethyl]propan-1-amine
CID 64656607
N-[1-(2,4-dimethylphenyl)-2-(3-methylbutoxy)ethyl]propan-1-amine
CID 63474013
1-(2,5-dimethylphenyl)sulfinyl-N-propylpropan-2-amine
CID 64659676

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylphenyl)-2-(3-methylbutan-2-ylsulfinyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2,4-dimethylphenyl)-2-(3-methylbutan-2-ylsulfinyl)ethyl]propan-1-amine (CID 107759461) is N-[1-(2,4-dimethylphenyl)-2-(3-methylbutan-2-ylsulfinyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2,4-dimethylphenyl)-2-(3-methylbutan-2-ylsulfinyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2,4-dimethylphenyl)-2-(3-methylbutan-2-ylsulfinyl)ethyl]propan-1-amine is CCCNC(CS(=O)C(C)C(C)C)c1ccc(C)cc1C.
What is the InChIKey of N-[1-(2,4-dimethylphenyl)-2-(3-methylbutan-2-ylsulfinyl)ethyl]propan-1-amine?
The InChIKey is DJPPZIANCFMCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-7-10-19-18(12-21(20)16(6)13(2)3)17-9-8-14(4)11-15(17)5/h8-9,11,13,16,18-19H,7,10,12H2,1-6H3.
What are the key properties of N-[1-(2,4-dimethylphenyl)-2-(3-methylbutan-2-ylsulfinyl)ethyl]propan-1-amine?
N-[1-(2,4-dimethylphenyl)-2-(3-methylbutan-2-ylsulfinyl)ethyl]propan-1-amine has a molecular weight of 309.52 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylphenyl)-2-(3-methylbutan-2-ylsulfinyl)ethyl]propan-1-amine is sourced from PubChem (CID 107759461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).