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

C20H22N2S — CID 39163872

IUPAC4-[[5-ethyl-4-(4-ethylphenyl)-1,3-thiazol-2-yl]methyl]aniline
SMILESCCc1ccc(-c2nc(Cc3ccc(N)cc3)sc2CC)cc1
InChIInChI=1S/C20H22N2S/c1-3-14-5-9-16(10-6-14)20-18(4-2)23-19(22-20)13-15-7-11-17(21)12-8-15/h5-12H,3-4,13,21H2,1-2H3
InChIKeyYOGBIHJOQOANCU-UHFFFAOYSA-N
MW322.48 g/mol
LogP5.11
Rot. Bonds5

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

4-[[5-ethyl-4-(4-ethylphenyl)-1,3-thiazol-2-yl]methyl]aniline (PubChem CID 39163872) has the molecular formula C20H22N2S and a molecular weight of 322.48 g/mol. Its IUPAC name is 4-[[5-ethyl-4-(4-ethylphenyl)-1,3-thiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[5-ethyl-4-(4-ethylphenyl)-1,3-thiazol-2-yl]methyl]aniline
PubChem CID39163872
Molecular FormulaC20H22N2S
Molecular Weight322.48 g/mol
Exact Mass322.15
IUPAC Name4-[[5-ethyl-4-(4-ethylphenyl)-1,3-thiazol-2-yl]methyl]aniline
SMILESCCc1ccc(-c2nc(Cc3ccc(N)cc3)sc2CC)cc1
InChIInChI=1S/C20H22N2S/c1-3-14-5-9-16(10-6-14)20-18(4-2)23-19(22-20)13-15-7-11-17(21)12-8-15/h5-12H,3-4,13,21H2,1-2H3
InChIKeyYOGBIHJOQOANCU-UHFFFAOYSA-N
XLogP5.11
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.48
LogP ≤ 55.11
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

4-[[5-ethyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]aniline
CID 39163870
5-[(5-ethyl-4-phenyl-1,3-thiazol-2-yl)methyl]-2-methoxyaniline
CID 82152282
4-[(4-ethylphenyl)methyl]aniline
CID 39242922
2-[2-ethyl-4-(4-ethylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 82069356
4-[(6-ethyl-1,3-benzothiazol-2-yl)methyl]aniline
CID 54859288
4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]methyl]aniline
CID 39163851
4-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]aniline;hydrochloride
CID 120558544
[4-(4-tert-butylphenyl)-5-ethyl-1,3-thiazol-2-yl]methanamine
CID 39373614
4-ethylaniline;hydrobromide
CID 86059477
4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline
CID 157414016
5-bromo-4-(4-ethylphenyl)-1,3-thiazol-2-amine
CID 82134771
[2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazol-5-yl]methanamine
CID 81177501

Frequently Asked Questions

What is the IUPAC name of 4-[[5-ethyl-4-(4-ethylphenyl)-1,3-thiazol-2-yl]methyl]aniline?
The IUPAC name of 4-[[5-ethyl-4-(4-ethylphenyl)-1,3-thiazol-2-yl]methyl]aniline (CID 39163872) is 4-[[5-ethyl-4-(4-ethylphenyl)-1,3-thiazol-2-yl]methyl]aniline.
What is the SMILES notation for 4-[[5-ethyl-4-(4-ethylphenyl)-1,3-thiazol-2-yl]methyl]aniline?
The canonical SMILES for 4-[[5-ethyl-4-(4-ethylphenyl)-1,3-thiazol-2-yl]methyl]aniline is CCc1ccc(-c2nc(Cc3ccc(N)cc3)sc2CC)cc1.
What is the InChIKey of 4-[[5-ethyl-4-(4-ethylphenyl)-1,3-thiazol-2-yl]methyl]aniline?
The InChIKey is YOGBIHJOQOANCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S/c1-3-14-5-9-16(10-6-14)20-18(4-2)23-19(22-20)13-15-7-11-17(21)12-8-15/h5-12H,3-4,13,21H2,1-2H3.
What are the key properties of 4-[[5-ethyl-4-(4-ethylphenyl)-1,3-thiazol-2-yl]methyl]aniline?
4-[[5-ethyl-4-(4-ethylphenyl)-1,3-thiazol-2-yl]methyl]aniline has a molecular weight of 322.48 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-ethyl-4-(4-ethylphenyl)-1,3-thiazol-2-yl]methyl]aniline is sourced from PubChem (CID 39163872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).