N-[1-(2-methoxyphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine

C17H29NO2S — CID 107760698

IUPACN-[1-(2-methoxyphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)CCC(C)C)c1ccccc1OC
InChIInChI=1S/C17H29NO2S/c1-5-11-18-16(13-21(19)12-10-14(2)3)15-8-6-7-9-17(15)20-4/h6-9,14,16,18H,5,10-13H2,1-4H3
InChIKeyOKGMWBGGRSAHEY-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.53
Rot. Bonds10

About N-[1-(2-methoxyphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine

N-[1-(2-methoxyphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine (PubChem CID 107760698) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is N-[1-(2-methoxyphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-methoxyphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine
PubChem CID107760698
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC NameN-[1-(2-methoxyphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)CCC(C)C)c1ccccc1OC
InChIInChI=1S/C17H29NO2S/c1-5-11-18-16(13-21(19)12-10-14(2)3)15-8-6-7-9-17(15)20-4/h6-9,14,16,18H,5,10-13H2,1-4H3
InChIKeyOKGMWBGGRSAHEY-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-ethoxyphenyl)-2-ethylsulfinylethyl]propan-1-amine
CID 64652330
1-(2-methoxyphenyl)-N-propylpropan-1-amine
CID 43279174
N-[1-(3,5-dimethylphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine
CID 107760593
N-[1-(2-methoxyphenyl)propyl]-5-methylhexan-1-amine
CID 115324466
1-(2-methoxyphenyl)-N-propylhex-4-yn-1-amine
CID 113455163
N-[1-(2-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)ethyl]propan-1-amine
CID 107763360
1-(2-methoxyphenyl)-N-methyl-2-(2-methylbutylsulfinyl)ethanamine
CID 107760021
N-ethyl-1-(2-methoxyphenyl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine
CID 107759551
1-(2-methoxyphenyl)-4-methyl-N-propylpent-4-en-1-amine
CID 114474078
3-(2-methoxyphenyl)-N-propylbutan-2-amine
CID 66437216
3-cyclopentyl-1-(2-methoxyphenyl)-N-propylpropan-1-amine
CID 115792780
N-[1-(2,4-dimethoxyphenyl)-2-propan-2-ylsulfinylethyl]propan-1-amine
CID 64656011

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-methoxyphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine (CID 107760698) is N-[1-(2-methoxyphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-methoxyphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-methoxyphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine is CCCNC(CS(=O)CCC(C)C)c1ccccc1OC.
What is the InChIKey of N-[1-(2-methoxyphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine?
The InChIKey is OKGMWBGGRSAHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-5-11-18-16(13-21(19)12-10-14(2)3)15-8-6-7-9-17(15)20-4/h6-9,14,16,18H,5,10-13H2,1-4H3.
What are the key properties of N-[1-(2-methoxyphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine?
N-[1-(2-methoxyphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine has a molecular weight of 311.49 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyphenyl)-2-(3-methylbutylsulfinyl)ethyl]propan-1-amine is sourced from PubChem (CID 107760698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).