3-bromo-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline

C12H13BrN2S — CID 115928704

IUPAC3-bromo-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
SMILESCc1c(Br)cccc1NC(C)c1nccs1
InChIInChI=1S/C12H13BrN2S/c1-8-10(13)4-3-5-11(8)15-9(2)12-14-6-7-16-12/h3-7,9,15H,1-2H3
InChIKeySDCOKILQPALYHN-UHFFFAOYSA-N
MW297.22 g/mol
LogP4.39
Rot. Bonds3

About 3-bromo-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline

3-bromo-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline (PubChem CID 115928704) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
PubChem CID115928704
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name3-bromo-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
SMILESCc1c(Br)cccc1NC(C)c1nccs1
InChIInChI=1S/C12H13BrN2S/c1-8-10(13)4-3-5-11(8)15-9(2)12-14-6-7-16-12/h3-7,9,15H,1-2H3
InChIKeySDCOKILQPALYHN-UHFFFAOYSA-N
XLogP4.39
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[1-(1,3-thiazol-2-yl)ethylamino]benzenesulfonamide
CID 64993195
N-[2-methyl-3-[1-(1,3-thiazol-2-yl)ethylamino]phenyl]propanamide
CID 64993033
2-fluoro-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]aniline
CID 96824348
2-bromo-4-fluoro-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64993154
5-bromo-4-fluoro-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 103271867
2,5-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64988089
4-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]pyridin-3-amine
CID 96824409
3-bromo-2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]aniline
CID 103936018
N-[1-(1,3-thiazol-2-yl)ethyl]-1H-indazol-4-amine
CID 64992997
2-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64988333
3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 82804954
2-nitro-3-N-[1-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80843953

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline?
The IUPAC name of 3-bromo-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline (CID 115928704) is 3-bromo-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 3-bromo-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline?
The canonical SMILES for 3-bromo-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline is Cc1c(Br)cccc1NC(C)c1nccs1.
What is the InChIKey of 3-bromo-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline?
The InChIKey is SDCOKILQPALYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-8-10(13)4-3-5-11(8)15-9(2)12-14-6-7-16-12/h3-7,9,15H,1-2H3.
What are the key properties of 3-bromo-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline?
3-bromo-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline has a molecular weight of 297.22 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 115928704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).