N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]methyl]ethanamine

C13H15BrN2S — CID 61281443

IUPACN-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCCNCc1csc(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C13H15BrN2S/c1-2-15-8-12-9-17-13(16-12)7-10-3-5-11(14)6-4-10/h3-6,9,15H,2,7-8H2,1H3
InChIKeyDFTQVWOGGRMURE-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.61
Rot. Bonds5

About N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]methyl]ethanamine

N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]methyl]ethanamine (PubChem CID 61281443) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]methyl]ethanamine
PubChem CID61281443
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC NameN-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCCNCc1csc(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C13H15BrN2S/c1-2-15-8-12-9-17-13(16-12)7-10-3-5-11(14)6-4-10/h3-6,9,15H,2,7-8H2,1H3
InChIKeyDFTQVWOGGRMURE-UHFFFAOYSA-N
XLogP3.61
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[[(4-bromophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]ethanamine
CID 62412254
2-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]ethanamine
CID 62928440
1-(4-ethylphenyl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine
CID 103629573
4-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenol
CID 115603266
methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 53407511
2-[(4-bromophenyl)methyl]-1,3-thiazol-4-amine
CID 83107524
1-[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]-N-methylethanamine
CID 64543267
N-[[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 115381103
4-[[(4-bromophenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103234962
1-[4-[[(4-bromophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
CID 62412253
N-[[2-(tert-butylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 65132309
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 55021494

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]methyl]ethanamine (CID 61281443) is N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]methyl]ethanamine is CCNCc1csc(Cc2ccc(Br)cc2)n1.
What is the InChIKey of N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]methyl]ethanamine?
The InChIKey is DFTQVWOGGRMURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-2-15-8-12-9-17-13(16-12)7-10-3-5-11(14)6-4-10/h3-6,9,15H,2,7-8H2,1H3.
What are the key properties of N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]methyl]ethanamine?
N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]methyl]ethanamine has a molecular weight of 311.25 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 61281443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).