1-[2-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanamine

C13H14Cl2N2OS — CID 20982828

IUPAC1-[2-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanamine
SMILESCc1nc(COc2ccc(Cl)cc2Cl)sc1C(C)N
InChIInChI=1S/C13H14Cl2N2OS/c1-7(16)13-8(2)17-12(19-13)6-18-11-4-3-9(14)5-10(11)15/h3-5,7H,6,16H2,1-2H3
InChIKeyTWHMIBSVYANZHT-UHFFFAOYSA-N
MW317.24 g/mol
LogP4.36
Rot. Bonds4

About 1-[2-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanamine

1-[2-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanamine (PubChem CID 20982828) has the molecular formula C13H14Cl2N2OS and a molecular weight of 317.24 g/mol. Its IUPAC name is 1-[2-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[2-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanamine
PubChem CID20982828
Molecular FormulaC13H14Cl2N2OS
Molecular Weight317.24 g/mol
Exact Mass316.02
IUPAC Name1-[2-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanamine
SMILESCc1nc(COc2ccc(Cl)cc2Cl)sc1C(C)N
InChIInChI=1S/C13H14Cl2N2OS/c1-7(16)13-8(2)17-12(19-13)6-18-11-4-3-9(14)5-10(11)15/h3-5,7H,6,16H2,1-2H3
InChIKeyTWHMIBSVYANZHT-UHFFFAOYSA-N
XLogP4.36
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]ethanamine
CID 20982818
1-[2-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,3-thiazol-5-yl]ethanamine
CID 82436599
1-[2-(3-chloro-4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 65022179
1-[2-[(2,4-dichlorophenoxy)methyl]-1,3-thiazol-5-yl]-N-methylmethanamine
CID 82190991
(1S)-1-[5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]ethanamine
CID 78933150
[4-[(2,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]methanamine
CID 80728704
1-[4-methyl-2-[(4-methylphenyl)methyl]-1,3-thiazol-5-yl]ethanamine
CID 62331691
3-[2-(2,4-dichlorophenoxy)ethoxy]-2,6-dimethylpyridine
CID 57393480
5-chloro-2-[(2,4-difluoro-3-methylphenoxy)methyl]-1,3-benzothiazole
CID 138725747
1-[5-chloro-2-[(4-chloro-3-fluorophenyl)methoxy]phenyl]ethanamine
CID 107879124
[2-[(2,4-dichlorophenoxy)methyl]-6-methylpyrimidin-4-yl]hydrazine
CID 80656343
1-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]ethanamine
CID 62072333

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of 1-[2-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanamine (CID 20982828) is 1-[2-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for 1-[2-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for 1-[2-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanamine is Cc1nc(COc2ccc(Cl)cc2Cl)sc1C(C)N.
What is the InChIKey of 1-[2-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanamine?
The InChIKey is TWHMIBSVYANZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2OS/c1-7(16)13-8(2)17-12(19-13)6-18-11-4-3-9(14)5-10(11)15/h3-5,7H,6,16H2,1-2H3.
What are the key properties of 1-[2-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanamine?
1-[2-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanamine has a molecular weight of 317.24 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 20982828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).