3-methoxy-2,4-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline

C18H23NOS — CID 43739008

IUPAC3-methoxy-2,4-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
SMILESCOc1c(C)ccc(NC(C)c2ccc(SC)cc2)c1C
InChIInChI=1S/C18H23NOS/c1-12-6-11-17(13(2)18(12)20-4)19-14(3)15-7-9-16(21-5)10-8-15/h6-11,14,19H,1-5H3
InChIKeyGSCGUQLJPUHQGE-UHFFFAOYSA-N
MW301.46 g/mol
LogP5.21
Rot. Bonds5

About 3-methoxy-2,4-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline

3-methoxy-2,4-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline (PubChem CID 43739008) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is 3-methoxy-2,4-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline.

Molecular Properties

Compound Name3-methoxy-2,4-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
PubChem CID43739008
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC Name3-methoxy-2,4-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
SMILESCOc1c(C)ccc(NC(C)c2ccc(SC)cc2)c1C
InChIInChI=1S/C18H23NOS/c1-12-6-11-17(13(2)18(12)20-4)19-14(3)15-7-9-16(21-5)10-8-15/h6-11,14,19H,1-5H3
InChIKeyGSCGUQLJPUHQGE-UHFFFAOYSA-N
XLogP5.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.46
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,4-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The IUPAC name of 3-methoxy-2,4-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline (CID 43739008) is 3-methoxy-2,4-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline.
What is the SMILES notation for 3-methoxy-2,4-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The canonical SMILES for 3-methoxy-2,4-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline is COc1c(C)ccc(NC(C)c2ccc(SC)cc2)c1C.
What is the InChIKey of 3-methoxy-2,4-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
The InChIKey is GSCGUQLJPUHQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-12-6-11-17(13(2)18(12)20-4)19-14(3)15-7-9-16(21-5)10-8-15/h6-11,14,19H,1-5H3.
What are the key properties of 3-methoxy-2,4-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline?
3-methoxy-2,4-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline has a molecular weight of 301.46 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,4-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline is sourced from PubChem (CID 43739008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).