1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine

C15H25NO3S — CID 115660743

IUPAC1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine
SMILESCCSCC(C)NCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C15H25NO3S/c1-6-20-10-11(2)16-9-12-7-8-13(17-3)15(19-5)14(12)18-4/h7-8,11,16H,6,9-10H2,1-5H3
InChIKeyMLXCTOHXUBMEMK-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.94
Rot. Bonds9

About 1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine

1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine (PubChem CID 115660743) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine
PubChem CID115660743
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine
SMILESCCSCC(C)NCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C15H25NO3S/c1-6-20-10-11(2)16-9-12-7-8-13(17-3)15(19-5)14(12)18-4/h7-8,11,16H,6,9-10H2,1-5H3
InChIKeyMLXCTOHXUBMEMK-UHFFFAOYSA-N
XLogP2.94
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-N-[(2,3,4-trimethoxyphenyl)methyl]propane-1,2-diamine
CID 104867748
3-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]pentan-2-amine
CID 61463338
3-ethyl-N-[(2,3,4-trimethoxyphenyl)methyl]pentan-2-amine
CID 63842268
3-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]butan-1-ol
CID 79254161
1-cyclopropyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 43400170
2-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 4719122
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
(2S)-1-methoxy-N-[(4-methoxynaphthalen-1-yl)methyl]propan-2-amine
CID 792105
1-ethylsulfanyl-N-[(2-fluorophenyl)methyl]propan-2-amine
CID 115660784
2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid
CID 65054790
1-(3-fluoro-4-methoxyphenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 47010201
N-[(2,3-dimethoxyphenyl)methyl]-4-methylpentan-2-amine
CID 43371866

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine?
The IUPAC name of 1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine (CID 115660743) is 1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for 1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for 1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine is CCSCC(C)NCc1ccc(OC)c(OC)c1OC.
What is the InChIKey of 1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine?
The InChIKey is MLXCTOHXUBMEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-6-20-10-11(2)16-9-12-7-8-13(17-3)15(19-5)14(12)18-4/h7-8,11,16H,6,9-10H2,1-5H3.
What are the key properties of 1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine?
1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine has a molecular weight of 299.44 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 115660743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).