1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine

C15H15Cl2NOS — CID 10131454

IUPAC1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine
SMILESCNCc1cc(SC)ccc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2NOS/c1-18-9-10-7-12(20-2)4-6-15(10)19-11-3-5-13(16)14(17)8-11/h3-8,18H,9H2,1-2H3
InChIKeyJXTAAJFTLZKFRN-UHFFFAOYSA-N
MW328.26 g/mol
LogP5.23
Rot. Bonds5

About 1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine

1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine (PubChem CID 10131454) has the molecular formula C15H15Cl2NOS and a molecular weight of 328.26 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine
PubChem CID10131454
Molecular FormulaC15H15Cl2NOS
Molecular Weight328.26 g/mol
Exact Mass327.03
IUPAC Name1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine
SMILESCNCc1cc(SC)ccc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2NOS/c1-18-9-10-7-12(20-2)4-6-15(10)19-11-3-5-13(16)14(17)8-11/h3-8,18H,9H2,1-2H3
InChIKeyJXTAAJFTLZKFRN-UHFFFAOYSA-N
XLogP5.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.26
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-but-1-ynyl-2-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine
CID 141198794
1-[3-chloro-4-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 81155007
1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 90934588
1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 23378657
1-[4-(3,4-dichlorophenoxy)-3-(methylaminomethyl)phenyl]-3-methylimidazolidin-2-one
CID 10110287
1-[4-(3,4-dichlorophenoxy)-6-methyl-3-pyridinyl]-N-methylmethanamine
CID 81250238
1-[2-(3,4-dichlorophenoxy)-5-(2,4-dimethyl-1,3-oxazol-5-yl)phenyl]-N-methylmethanamine
CID 10339536
1-[4-(3,4-dichlorophenoxy)-3-methylphenyl]-N-methylmethanamine
CID 63551292
1-[2-chloro-6-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine
CID 63552208
1-[5-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]-N-methylmethanamine
CID 114857626
1-[5-chloro-2-(4-chlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 126796195
1-[2-bromo-4-(3,4-dichlorophenoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 126807634

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine (CID 10131454) is 1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine is CNCc1cc(SC)ccc1Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine?
The InChIKey is JXTAAJFTLZKFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NOS/c1-18-9-10-7-12(20-2)4-6-15(10)19-11-3-5-13(16)14(17)8-11/h3-8,18H,9H2,1-2H3.
What are the key properties of 1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine?
1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine has a molecular weight of 328.26 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine is sourced from PubChem (CID 10131454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).