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

C16H27NO2S — CID 64653384

IUPACN-[2-tert-butylsulfinyl-1-(3-methoxyphenyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)C(C)(C)C)c1cccc(OC)c1
InChIInChI=1S/C16H27NO2S/c1-6-10-17-15(12-20(18)16(2,3)4)13-8-7-9-14(11-13)19-5/h7-9,11,15,17H,6,10,12H2,1-5H3
InChIKeyTVWGVNDUGDRPCE-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.28
Rot. Bonds7

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

N-[2-tert-butylsulfinyl-1-(3-methoxyphenyl)ethyl]propan-1-amine (PubChem CID 64653384) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is N-[2-tert-butylsulfinyl-1-(3-methoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-tert-butylsulfinyl-1-(3-methoxyphenyl)ethyl]propan-1-amine
PubChem CID64653384
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC NameN-[2-tert-butylsulfinyl-1-(3-methoxyphenyl)ethyl]propan-1-amine
SMILESCCCNC(CS(=O)C(C)(C)C)c1cccc(OC)c1
InChIInChI=1S/C16H27NO2S/c1-6-10-17-15(12-20(18)16(2,3)4)13-8-7-9-14(11-13)19-5/h7-9,11,15,17H,6,10,12H2,1-5H3
InChIKeyTVWGVNDUGDRPCE-UHFFFAOYSA-N
XLogP3.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-methoxyphenyl)-2-(2-methylbutylsulfinyl)ethyl]propan-1-amine
CID 107759934
1-(3-methoxyphenyl)-N-propylbutan-1-amine
CID 60797906
N-[1-(3-methoxyphenyl)-2-phenylethyl]propan-1-amine
CID 60799452
N-[2-(furan-2-yl)-1-(3-methoxyphenyl)ethyl]propan-1-amine
CID 83174801
3-ethyl-1-(3-methoxyphenyl)-N-propylheptan-1-amine
CID 63414016
2-ethoxy-2-ethyl-1-(3-methoxyphenyl)-N-propylbutan-1-amine
CID 116760343
N-[1-(4-methoxyphenyl)-2-propylsulfinylethyl]propan-1-amine
CID 64652367
N-[2-(5-bromothiophen-2-yl)-1-(3-methoxyphenyl)ethyl]propan-1-amine
CID 62605864
N-[1-(4-methoxyphenyl)-2-(2-methylpropylsulfinyl)ethyl]propan-1-amine
CID 64651022
N-[(2,6-dichlorophenyl)-(3-methoxyphenyl)methyl]propan-1-amine
CID 115785453
N-[(4-chlorophenyl)-(3-methoxyphenyl)methyl]propan-1-amine
CID 43494797
2-methoxy-1-(3-methoxyphenyl)-3-methyl-N-propylbutan-1-amine
CID 116720561

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butylsulfinyl-1-(3-methoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-tert-butylsulfinyl-1-(3-methoxyphenyl)ethyl]propan-1-amine (CID 64653384) is N-[2-tert-butylsulfinyl-1-(3-methoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-tert-butylsulfinyl-1-(3-methoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-tert-butylsulfinyl-1-(3-methoxyphenyl)ethyl]propan-1-amine is CCCNC(CS(=O)C(C)(C)C)c1cccc(OC)c1.
What is the InChIKey of N-[2-tert-butylsulfinyl-1-(3-methoxyphenyl)ethyl]propan-1-amine?
The InChIKey is TVWGVNDUGDRPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-6-10-17-15(12-20(18)16(2,3)4)13-8-7-9-14(11-13)19-5/h7-9,11,15,17H,6,10,12H2,1-5H3.
What are the key properties of N-[2-tert-butylsulfinyl-1-(3-methoxyphenyl)ethyl]propan-1-amine?
N-[2-tert-butylsulfinyl-1-(3-methoxyphenyl)ethyl]propan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butylsulfinyl-1-(3-methoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 64653384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).