2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline

C13H16BrN3S — CID 113335112

IUPAC2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline
SMILESCc1nc(CN(C)Cc2ccc(Br)c(N)c2)cs1
InChIInChI=1S/C13H16BrN3S/c1-9-16-11(8-18-9)7-17(2)6-10-3-4-12(14)13(15)5-10/h3-5,8H,6-7,15H2,1-2H3
InChIKeyYGJYLDQOAZBNHY-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.43
Rot. Bonds4

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

2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline (PubChem CID 113335112) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline
PubChem CID113335112
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline
SMILESCc1nc(CN(C)Cc2ccc(Br)c(N)c2)cs1
InChIInChI=1S/C13H16BrN3S/c1-9-16-11(8-18-9)7-17(2)6-10-3-4-12(14)13(15)5-10/h3-5,8H,6-7,15H2,1-2H3
InChIKeyYGJYLDQOAZBNHY-UHFFFAOYSA-N
XLogP3.43
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline
CID 62209250
2-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline
CID 115557025
5-chloro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline
CID 62101572
2-fluoro-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]benzonitrile
CID 103758436
2-bromo-1-N,5-dimethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine
CID 114048222
2-bromo-5-[[(4-chlorophenyl)methyl-methylamino]methyl]aniline
CID 115557065
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(3-pyridin-4-ylphenyl)methanamine
CID 75470714
4-bromo-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 65342722
4-[[methyl-[(3-methylphenyl)methyl]amino]methyl]-1,3-thiazol-2-amine
CID 61414352
2-bromo-5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]aniline
CID 113335086
2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline
CID 115557082
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]hydrazine
CID 89029484

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline?
The IUPAC name of 2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline (CID 113335112) is 2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline.
What is the SMILES notation for 2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline?
The canonical SMILES for 2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline is Cc1nc(CN(C)Cc2ccc(Br)c(N)c2)cs1.
What is the InChIKey of 2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline?
The InChIKey is YGJYLDQOAZBNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-9-16-11(8-18-9)7-17(2)6-10-3-4-12(14)13(15)5-10/h3-5,8H,6-7,15H2,1-2H3.
What are the key properties of 2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline?
2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline has a molecular weight of 326.26 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]aniline is sourced from PubChem (CID 113335112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).