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

C17H29NOS — CID 64651695

IUPACN-[2-butan-2-ylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)C(C)CC)c1ccc(C)cc1C
InChIInChI=1S/C17H29NOS/c1-6-10-18-17(12-20(19)15(5)7-2)16-9-8-13(3)11-14(16)4/h8-9,11,15,17-18H,6-7,10,12H2,1-5H3
InChIKeyKLPDKXCVLLZATD-UHFFFAOYSA-N
MW295.49 g/mol
LogP3.89
Rot. Bonds8

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

N-[2-butan-2-ylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine (PubChem CID 64651695) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is N-[2-butan-2-ylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-butan-2-ylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine
PubChem CID64651695
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC NameN-[2-butan-2-ylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)C(C)CC)c1ccc(C)cc1C
InChIInChI=1S/C17H29NOS/c1-6-10-18-17(12-20(19)15(5)7-2)16-9-8-13(3)11-14(16)4/h8-9,11,15,17-18H,6-7,10,12H2,1-5H3
InChIKeyKLPDKXCVLLZATD-UHFFFAOYSA-N
XLogP3.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,4-dimethylphenyl)-2-(3-methylbutan-2-ylsulfinyl)ethyl]propan-1-amine
CID 107759461
N-[2-butan-2-ylsulfinyl-1-(2-methylphenyl)ethyl]propan-1-amine
CID 64651076
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
N-[2-butan-2-ylsulfinyl-1-(4-ethoxyphenyl)ethyl]propan-1-amine
CID 64651289
1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine
CID 114977787
ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate
CID 65235879
1-(2,4-dimethylphenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 115848588
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

Frequently Asked Questions

What is the IUPAC name of N-[2-butan-2-ylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-butan-2-ylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine (CID 64651695) is N-[2-butan-2-ylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-butan-2-ylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-butan-2-ylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine is CCCNC(CS(=O)C(C)CC)c1ccc(C)cc1C.
What is the InChIKey of N-[2-butan-2-ylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine?
The InChIKey is KLPDKXCVLLZATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-6-10-18-17(12-20(19)15(5)7-2)16-9-8-13(3)11-14(16)4/h8-9,11,15,17-18H,6-7,10,12H2,1-5H3.
What are the key properties of N-[2-butan-2-ylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine?
N-[2-butan-2-ylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine has a molecular weight of 295.49 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butan-2-ylsulfinyl-1-(2,4-dimethylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 64651695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).