N-ethyl-N-[1-(3-methyl-4-methylsulfanylphenoxy)ethyl]aniline

C18H23NOS — CID 21407430

IUPACN-ethyl-N-[1-(3-methyl-4-methylsulfanylphenoxy)ethyl]aniline
SMILESCCN(c1ccccc1)C(C)Oc1ccc(SC)c(C)c1
InChIInChI=1S/C18H23NOS/c1-5-19(16-9-7-6-8-10-16)15(3)20-17-11-12-18(21-4)14(2)13-17/h6-13,15H,5H2,1-4H3
InChIKeyGTJRFSMIBCPMDK-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.97
Rot. Bonds6

About N-ethyl-N-[1-(3-methyl-4-methylsulfanylphenoxy)ethyl]aniline

N-ethyl-N-[1-(3-methyl-4-methylsulfanylphenoxy)ethyl]aniline (PubChem CID 21407430) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is N-ethyl-N-[1-(3-methyl-4-methylsulfanylphenoxy)ethyl]aniline.

Molecular Properties

Compound NameN-ethyl-N-[1-(3-methyl-4-methylsulfanylphenoxy)ethyl]aniline
PubChem CID21407430
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC NameN-ethyl-N-[1-(3-methyl-4-methylsulfanylphenoxy)ethyl]aniline
SMILESCCN(c1ccccc1)C(C)Oc1ccc(SC)c(C)c1
InChIInChI=1S/C18H23NOS/c1-5-19(16-9-7-6-8-10-16)15(3)20-17-11-12-18(21-4)14(2)13-17/h6-13,15H,5H2,1-4H3
InChIKeyGTJRFSMIBCPMDK-UHFFFAOYSA-N
XLogP4.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-(3-methyl-4-methylsulfanylphenoxy)ethyl]aniline?
The IUPAC name of N-ethyl-N-[1-(3-methyl-4-methylsulfanylphenoxy)ethyl]aniline (CID 21407430) is N-ethyl-N-[1-(3-methyl-4-methylsulfanylphenoxy)ethyl]aniline.
What is the SMILES notation for N-ethyl-N-[1-(3-methyl-4-methylsulfanylphenoxy)ethyl]aniline?
The canonical SMILES for N-ethyl-N-[1-(3-methyl-4-methylsulfanylphenoxy)ethyl]aniline is CCN(c1ccccc1)C(C)Oc1ccc(SC)c(C)c1.
What is the InChIKey of N-ethyl-N-[1-(3-methyl-4-methylsulfanylphenoxy)ethyl]aniline?
The InChIKey is GTJRFSMIBCPMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-5-19(16-9-7-6-8-10-16)15(3)20-17-11-12-18(21-4)14(2)13-17/h6-13,15H,5H2,1-4H3.
What are the key properties of N-ethyl-N-[1-(3-methyl-4-methylsulfanylphenoxy)ethyl]aniline?
N-ethyl-N-[1-(3-methyl-4-methylsulfanylphenoxy)ethyl]aniline has a molecular weight of 301.46 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-(3-methyl-4-methylsulfanylphenoxy)ethyl]aniline is sourced from PubChem (CID 21407430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).