3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline

C12H13BrN2S — CID 103697075

IUPAC3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCc1ncc(CNc2cccc(Br)c2C)s1
InChIInChI=1S/C12H13BrN2S/c1-8-11(13)4-3-5-12(8)15-7-10-6-14-9(2)16-10/h3-6,15H,7H2,1-2H3
InChIKeyMTTFBCMMRNBSGW-UHFFFAOYSA-N
MW297.22 g/mol
LogP4.13
Rot. Bonds3

About 3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline

3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 103697075) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
PubChem CID103697075
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCc1ncc(CNc2cccc(Br)c2C)s1
InChIInChI=1S/C12H13BrN2S/c1-8-11(13)4-3-5-12(8)15-7-10-6-14-9(2)16-10/h3-6,15H,7H2,1-2H3
InChIKeyMTTFBCMMRNBSGW-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinolin-8-amine
CID 116783537
N-[(2-methyl-1,3-thiazol-5-yl)methyl]quinolin-5-amine
CID 54868733
N-[(2-methyl-1,3-thiazol-5-yl)methyl]isoquinolin-5-amine
CID 54868726
2-chloro-6-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 62500593
2,6-difluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941776
3-bromo-2-methyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 103818303
2-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868732
2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868744
3-bromo-2-methyl-N-[(4-trimethylsilylphenyl)methyl]aniline
CID 107633546
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-3-methylaniline
CID 168582754
2-bromo-6-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenethiol
CID 168583358
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethoxy)aniline
CID 54868778

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of 3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline (CID 103697075) is 3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for 3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline is Cc1ncc(CNc2cccc(Br)c2C)s1.
What is the InChIKey of 3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is MTTFBCMMRNBSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-8-11(13)4-3-5-12(8)15-7-10-6-14-9(2)16-10/h3-6,15H,7H2,1-2H3.
What are the key properties of 3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
3-bromo-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline has a molecular weight of 297.22 g/mol, XLogP of 4.13, 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-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 103697075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).