N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline

C16H21ClN2S — CID 43762120

IUPACN-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline
SMILESCc1nc(C(C)(C)C)sc1C(C)Nc1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2S/c1-10(18-13-8-6-7-12(17)9-13)14-11(2)19-15(20-14)16(3,4)5/h6-10,18H,1-5H3
InChIKeyAIZGFINYOLYMKF-UHFFFAOYSA-N
MW308.88 g/mol
LogP5.58
Rot. Bonds3

About N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline

N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline (PubChem CID 43762120) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline.

Molecular Properties

Compound NameN-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline
PubChem CID43762120
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC NameN-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline
SMILESCc1nc(C(C)(C)C)sc1C(C)Nc1cccc(Cl)c1
InChIInChI=1S/C16H21ClN2S/c1-10(18-13-8-6-7-12(17)9-13)14-11(2)19-15(20-14)16(3,4)5/h6-10,18H,1-5H3
InChIKeyAIZGFINYOLYMKF-UHFFFAOYSA-N
XLogP5.58
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.88
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43756145
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline
CID 107363917
4-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]phenol
CID 43790441
2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline
CID 103478020
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2-methylsulfanylaniline
CID 43781038
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2-methylpyridin-3-amine
CID 79041724
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-methylpyrazol-4-amine
CID 43776724
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine
CID 43783015
1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-[(3-methylphenyl)methyl]ethanamine
CID 43768791
2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline
CID 43772577
3,4-dichloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]aniline
CID 63751888
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1,3,5-trimethylpyrazol-4-amine
CID 43768916

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline?
The IUPAC name of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline (CID 43762120) is N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline.
What is the SMILES notation for N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline?
The canonical SMILES for N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline is Cc1nc(C(C)(C)C)sc1C(C)Nc1cccc(Cl)c1.
What is the InChIKey of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline?
The InChIKey is AIZGFINYOLYMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c1-10(18-13-8-6-7-12(17)9-13)14-11(2)19-15(20-14)16(3,4)5/h6-10,18H,1-5H3.
What are the key properties of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline?
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline has a molecular weight of 308.88 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline is sourced from PubChem (CID 43762120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).