N-[1-(2,6-dimethoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine

C16H27NO2S — CID 116810465

IUPACN-[1-(2,6-dimethoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSC(C)C)c1c(OC)cccc1OC
InChIInChI=1S/C16H27NO2S/c1-6-10-17-13(11-20-12(2)3)16-14(18-4)8-7-9-15(16)19-5/h7-9,12-13,17H,6,10-11H2,1-5H3
InChIKeyTWHOIEKWFYZLJQ-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.89
Rot. Bonds9

About N-[1-(2,6-dimethoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine

N-[1-(2,6-dimethoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine (PubChem CID 116810465) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is N-[1-(2,6-dimethoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2,6-dimethoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine
PubChem CID116810465
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC NameN-[1-(2,6-dimethoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSC(C)C)c1c(OC)cccc1OC
InChIInChI=1S/C16H27NO2S/c1-6-10-17-13(11-20-12(2)3)16-14(18-4)8-7-9-15(16)19-5/h7-9,12-13,17H,6,10-11H2,1-5H3
InChIKeyTWHOIEKWFYZLJQ-UHFFFAOYSA-N
XLogP3.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-dimethoxyphenyl)-3-methoxy-N-propylbutan-1-amine
CID 116810739
1-(2,6-dimethoxyphenyl)-3-methoxy-N-propylpropan-1-amine
CID 116810352
1-(2,6-dimethoxyphenyl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 116810349
N-[1-(2-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)ethyl]propan-1-amine
CID 107763360
N-[1-(2,6-dimethoxyphenyl)-2-methylsulfonylethyl]propan-1-amine
CID 105051943
N-[1-(2-ethoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine
CID 64633258
N-[1-(4-chloro-3-methoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine
CID 79698032
1-(2-methoxyphenyl)-3-propan-2-ylsulfanyl-N-propylpropan-2-amine
CID 65131449
1-(2,6-dimethoxyphenyl)-N-propylhex-5-yn-1-amine
CID 105034069
1-(2-fluoro-3-methoxyphenyl)-3-propan-2-ylsulfanyl-N-propylpropan-2-amine
CID 104793996
1-(2,6-dimethoxyphenyl)-2-methyl-N-propylpentan-1-amine
CID 105052111
1-(2,6-dimethoxyphenyl)-N-ethyl-2-ethylsulfanylethanamine
CID 116810456

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dimethoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(2,6-dimethoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine (CID 116810465) is N-[1-(2,6-dimethoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2,6-dimethoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(2,6-dimethoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine is CCCNC(CSC(C)C)c1c(OC)cccc1OC.
What is the InChIKey of N-[1-(2,6-dimethoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine?
The InChIKey is TWHOIEKWFYZLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-6-10-17-13(11-20-12(2)3)16-14(18-4)8-7-9-15(16)19-5/h7-9,12-13,17H,6,10-11H2,1-5H3.
What are the key properties of N-[1-(2,6-dimethoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine?
N-[1-(2,6-dimethoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dimethoxyphenyl)-2-propan-2-ylsulfanylethyl]propan-1-amine is sourced from PubChem (CID 116810465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).