4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline

C19H20N2S — CID 39163851

IUPAC4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline
SMILESCc1ccc(-c2nc(Cc3ccc(N)cc3)sc2C)cc1C
InChIInChI=1S/C19H20N2S/c1-12-4-7-16(10-13(12)2)19-14(3)22-18(21-19)11-15-5-8-17(20)9-6-15/h4-10H,11,20H2,1-3H3
InChIKeyQTUUQESSRBAVCL-UHFFFAOYSA-N
MW308.45 g/mol
LogP4.91
Rot. Bonds3

About 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline

4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline (PubChem CID 39163851) has the molecular formula C19H20N2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline
PubChem CID39163851
Molecular FormulaC19H20N2S
Molecular Weight308.45 g/mol
Exact Mass308.13
IUPAC Name4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline
SMILESCc1ccc(-c2nc(Cc3ccc(N)cc3)sc2C)cc1C
InChIInChI=1S/C19H20N2S/c1-12-4-7-16(10-13(12)2)19-14(3)22-18(21-19)11-15-5-8-17(20)9-6-15/h4-10H,11,20H2,1-3H3
InChIKeyQTUUQESSRBAVCL-UHFFFAOYSA-N
XLogP4.91
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazole
CID 116867883
4-[[4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline
CID 39163857
2-[(3,4-dimethylphenyl)methyl]-5-methyl-1,3-thiazol-4-amine
CID 83108247
4-[[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]aniline
CID 39163870
4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride
CID 120558544
2-[4-(4-fluoro-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]ethanamine
CID 39353020
4-[[5-ethyl-4-(4-ethylphenyl)-1,3-thiazol-2-yl]methyl]aniline
CID 39163872
2-[(3,4-dimethoxyphenyl)methyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole
CID 31264291
N-[2-[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]ethyl]cyclopropanamine
CID 82103043
3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,3-thiazol-4-yl]benzenesulfonamide
CID 10044198
4-(4-bromophenyl)-2-[(3-bromophenyl)methyl]-5-methyl-1,3-thiazole
CID 79832407
O-[2-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]ethyl]hydroxylamine
CID 39403548

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline?
The IUPAC name of 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline (CID 39163851) is 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline.
What is the SMILES notation for 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline?
The canonical SMILES for 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline is Cc1ccc(-c2nc(Cc3ccc(N)cc3)sc2C)cc1C.
What is the InChIKey of 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline?
The InChIKey is QTUUQESSRBAVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S/c1-12-4-7-16(10-13(12)2)19-14(3)22-18(21-19)11-15-5-8-17(20)9-6-15/h4-10H,11,20H2,1-3H3.
What are the key properties of 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline?
4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline has a molecular weight of 308.45 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline is sourced from PubChem (CID 39163851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).