N-[(4-bromo-2-chlorophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine

C13H14BrClN2S — CID 113251449

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCc1cnc(C(C)NCc2ccc(Br)cc2Cl)s1
InChIInChI=1S/C13H14BrClN2S/c1-8-6-17-13(18-8)9(2)16-7-10-3-4-11(14)5-12(10)15/h3-6,9,16H,7H2,1-2H3
InChIKeyMSBXHZFQCDBJLM-UHFFFAOYSA-N
MW345.69 g/mol
LogP4.72
Rot. Bonds4

About N-[(4-bromo-2-chlorophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine

N-[(4-bromo-2-chlorophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine (PubChem CID 113251449) has the molecular formula C13H14BrClN2S and a molecular weight of 345.69 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
PubChem CID113251449
Molecular FormulaC13H14BrClN2S
Molecular Weight345.69 g/mol
Exact Mass343.97
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCc1cnc(C(C)NCc2ccc(Br)cc2Cl)s1
InChIInChI=1S/C13H14BrClN2S/c1-8-6-17-13(18-8)9(2)16-7-10-3-4-11(14)5-12(10)15/h3-6,9,16H,7H2,1-2H3
InChIKeyMSBXHZFQCDBJLM-UHFFFAOYSA-N
XLogP4.72
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.69
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methylphenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 112697036
N-[(2,5-difluorophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115680147
N-[(3-bromo-4-methylphenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 113344561
N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 115651396
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 102837273
(1S)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 104862306
(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
CID 97357838
N-[(3,5-dimethylphenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 112696986
1-(5-methyl-1,3-thiazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 115680118
N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 113242867
(1R)-N-[(4-bromo-2-chlorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 104862327
N-(isoquinolin-4-ylmethyl)-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115908048

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine (CID 113251449) is N-[(4-bromo-2-chlorophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine is Cc1cnc(C(C)NCc2ccc(Br)cc2Cl)s1.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The InChIKey is MSBXHZFQCDBJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2S/c1-8-6-17-13(18-8)9(2)16-7-10-3-4-11(14)5-12(10)15/h3-6,9,16H,7H2,1-2H3.
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine?
N-[(4-bromo-2-chlorophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine has a molecular weight of 345.69 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 113251449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).