N-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine

C18H31NOS — CID 107760593

IUPACN-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)CCC(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C18H31NOS/c1-6-8-19-18(13-21(20)9-7-14(2)3)17-11-15(4)10-16(5)12-17/h10-12,14,18-19H,6-9,13H2,1-5H3
InChIKeyAHHIYDWMOIAIGE-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.14
Rot. Bonds9

About N-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine

N-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine (PubChem CID 107760593) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is N-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine
PubChem CID107760593
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC NameN-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)CCC(C)C)c1cc(C)cc(C)c1
InChIInChI=1S/C18H31NOS/c1-6-8-19-18(13-21(20)9-7-14(2)3)17-11-15(4)10-16(5)12-17/h10-12,14,18-19H,6-9,13H2,1-5H3
InChIKeyAHHIYDWMOIAIGE-UHFFFAOYSA-N
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
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-[1-(3,5-dimethylphenyl)-2-pentylsulfinylethyl]propan-1-amine
CID 107758918
1-(3,5-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfinyl)ethanamine
CID 107760460
1-(3,5-dimethylphenyl)-4-methyl-N-propylpentan-1-amine
CID 63417237
N-[1-(2-methoxyphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine
CID 107760698
1-(3,5-dimethylphenyl)-N-methyl-2-pentylsulfinylethanamine
CID 107758786
1-(3-fluoro-5-methylphenyl)-5-methyl-N-propylhexan-1-amine
CID 83161179
1-(3,5-dimethylphenyl)-N-propyloctan-1-amine
CID 115796817
1-(3,5-dimethylphenyl)-4-methoxy-3-methyl-N-propylbutan-1-amine
CID 105096998
N-[2-ethylsulfinyl-1-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
CID 64651707
1-(3,5-dimethylphenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 79954110
N-[1-(4-ethylphenyl)-2-propylsulfinylethyl]propan-1-amine
CID 64653205
1-(3,5-dimethylphenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 79092551

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine (CID 107760593) is N-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine is CCCNC(CS(=O)CCC(C)C)c1cc(C)cc(C)c1.
What is the InChIKey of N-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine?
The InChIKey is AHHIYDWMOIAIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-6-8-19-18(13-21(20)9-7-14(2)3)17-11-15(4)10-16(5)12-17/h10-12,14,18-19H,6-9,13H2,1-5H3.
What are the key properties of N-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine?
N-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine has a molecular weight of 309.52 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine is sourced from PubChem (CID 107760593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).