N-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine

C13H15BrN2S — CID 80674189

IUPACN-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(N(CCBr)Cc2ccccc2)n1
InChIInChI=1S/C13H15BrN2S/c1-11-10-17-13(15-11)16(8-7-14)9-12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3
InChIKeyUCDCSPQXHYAXKL-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.85
Rot. Bonds5

About N-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine

N-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine (PubChem CID 80674189) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is N-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine
PubChem CID80674189
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC NameN-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(N(CCBr)Cc2ccccc2)n1
InChIInChI=1S/C13H15BrN2S/c1-11-10-17-13(15-11)16(8-7-14)9-12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3
InChIKeyUCDCSPQXHYAXKL-UHFFFAOYSA-N
XLogP3.85
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(2-bromoethyl)-1,3,4-thiadiazol-2-amine
CID 80675397
N-(2-bromoethyl)-4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 107490316
3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 95507480
N'-benzyl-N'-(4-ethyl-1,3-thiazol-2-yl)propane-1,3-diamine
CID 107368586
3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 82309766
N-benzyl-N-(2-bromoethyl)-3-methylpyridin-2-amine
CID 80675179
1-[2-(dibenzylamino)-1,3-thiazol-4-yl]ethanol
CID 130160087
2-benzyl-4-methyl-1,3-thiazole;ethane
CID 91344843
N-benzyl-N-(2-bromoethyl)-5-methylpyridazin-3-amine
CID 106550689
1-[2-[benzyl(ethyl)amino]-1,3-thiazol-4-yl]ethanone
CID 64542419
3-benzyl-1-methyl-1-(4-methyl-1,3-thiazol-2-yl)urea
CID 110748217
N'-benzyl-N,N-dimethyl-N'-(3-methyl-1,2,4-thiadiazol-5-yl)ethane-1,2-diamine
CID 133430234

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine (CID 80674189) is N-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine is Cc1csc(N(CCBr)Cc2ccccc2)n1.
What is the InChIKey of N-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine?
The InChIKey is UCDCSPQXHYAXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-11-10-17-13(15-11)16(8-7-14)9-12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3.
What are the key properties of N-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine?
N-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine has a molecular weight of 311.25 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-bromoethyl)-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 80674189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).