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

C16H20BrClN2S — CID 103478020

IUPAC2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline
SMILESCc1nc(C(C)(C)C)sc1C(C)Nc1cccc(Cl)c1Br
InChIInChI=1S/C16H20BrClN2S/c1-9(19-12-8-6-7-11(18)13(12)17)14-10(2)20-15(21-14)16(3,4)5/h6-9,19H,1-5H3
InChIKeyDMVRROUMKNJBEH-UHFFFAOYSA-N
MW387.77 g/mol
LogP6.34
Rot. Bonds3

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

2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline (PubChem CID 103478020) has the molecular formula C16H20BrClN2S and a molecular weight of 387.77 g/mol. Its IUPAC name is 2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline.

Molecular Properties

Compound Name2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline
PubChem CID103478020
Molecular FormulaC16H20BrClN2S
Molecular Weight387.77 g/mol
Exact Mass386.02
IUPAC Name2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline
SMILESCc1nc(C(C)(C)C)sc1C(C)Nc1cccc(Cl)c1Br
InChIInChI=1S/C16H20BrClN2S/c1-9(19-12-8-6-7-11(18)13(12)17)14-10(2)20-15(21-14)16(3,4)5/h6-9,19H,1-5H3
InChIKeyDMVRROUMKNJBEH-UHFFFAOYSA-N
XLogP6.34
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.77
LogP ≤ 56.34
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]-2-methylpyridin-3-amine
CID 79041724
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]-3-chloroaniline
CID 43762120
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43756145
2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline
CID 43772577
4-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]phenol
CID 43790441
2-bromo-3-chloro-N-propan-2-ylaniline
CID 103478632
2-tert-butyl-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]aniline
CID 63751782
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine
CID 43783015
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline
CID 107363917
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1,3,5-trimethylpyrazol-4-amine
CID 43768916
1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-N-[(3-methylphenyl)methyl]ethanamine
CID 43768791

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline?
The IUPAC name of 2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline (CID 103478020) is 2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline.
What is the SMILES notation for 2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline?
The canonical SMILES for 2-bromo-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)c1Br.
What is the InChIKey of 2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline?
The InChIKey is DMVRROUMKNJBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2S/c1-9(19-12-8-6-7-11(18)13(12)17)14-10(2)20-15(21-14)16(3,4)5/h6-9,19H,1-5H3.
What are the key properties of 2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline?
2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline has a molecular weight of 387.77 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline is sourced from PubChem (CID 103478020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).