3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline

C18H18N2OS — CID 94760676

IUPAC3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline
SMILESCc1ccccc1OCCc1nc(-c2cccc(N)c2)cs1
InChIInChI=1S/C18H18N2OS/c1-13-5-2-3-8-17(13)21-10-9-18-20-16(12-22-18)14-6-4-7-15(19)11-14/h2-8,11-12H,9-10,19H2,1H3
InChIKeyHSILTVKJDBEPFF-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.32
Rot. Bonds5

About 3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline

3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline (PubChem CID 94760676) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline
PubChem CID94760676
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline
SMILESCc1ccccc1OCCc1nc(-c2cccc(N)c2)cs1
InChIInChI=1S/C18H18N2OS/c1-13-5-2-3-8-17(13)21-10-9-18-20-16(12-22-18)14-6-4-7-15(19)11-14/h2-8,11-12H,9-10,19H2,1H3
InChIKeyHSILTVKJDBEPFF-UHFFFAOYSA-N
XLogP4.32
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-(2-methylphenoxy)propyl]-1,3-thiazol-4-yl]aniline
CID 82154267
4-[3-[4-(2-methylphenoxy)butoxy]phenyl]-1,3-thiazol-2-amine
CID 28857491
[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]methanamine
CID 82104670
3-[2-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 62331130
3-[2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]ethoxy]aniline
CID 82163148
3-[2-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 94760682
4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethoxy]aniline
CID 82163122
3-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]aniline
CID 61308455
3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline
CID 62474009
3-[2-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-4-yl]aniline
CID 107504187
3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]aniline
CID 7148555
3-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]aniline
CID 43667895

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline?
The IUPAC name of 3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline (CID 94760676) is 3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline is Cc1ccccc1OCCc1nc(-c2cccc(N)c2)cs1.
What is the InChIKey of 3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline?
The InChIKey is HSILTVKJDBEPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-13-5-2-3-8-17(13)21-10-9-18-20-16(12-22-18)14-6-4-7-15(19)11-14/h2-8,11-12H,9-10,19H2,1H3.
What are the key properties of 3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline?
3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline has a molecular weight of 310.42 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-methylphenoxy)ethyl]-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 94760676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).