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

C12H12BrClN2S — CID 83230059

IUPACN-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(Br)c1)c1nccs1
InChIInChI=1S/C12H12BrClN2S/c1-2-15-11(12-16-5-6-17-12)8-3-4-10(14)9(13)7-8/h3-7,11,15H,2H2,1H3
InChIKeyHQXSEQKUHBKFOY-UHFFFAOYSA-N
MW331.67 g/mol
LogP4.26
Rot. Bonds4

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

N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]ethanamine (PubChem CID 83230059) has the molecular formula C12H12BrClN2S and a molecular weight of 331.67 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]ethanamine
PubChem CID83230059
Molecular FormulaC12H12BrClN2S
Molecular Weight331.67 g/mol
Exact Mass329.96
IUPAC NameN-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(Br)c1)c1nccs1
InChIInChI=1S/C12H12BrClN2S/c1-2-15-11(12-16-5-6-17-12)8-3-4-10(14)9(13)7-8/h3-7,11,15H,2H2,1H3
InChIKeyHQXSEQKUHBKFOY-UHFFFAOYSA-N
XLogP4.26
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.67
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine
CID 61332600
N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]cyclopropanamine
CID 83230978
N-[(3,4-dibromophenyl)-(1,3-thiazol-2-yl)methyl]propan-1-amine
CID 114077447
N-[(4-phenylphenyl)-(1,3-thiazol-2-yl)methyl]ethanamine
CID 61329994
N-[(3-bromo-4-chlorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 115567471
N-[(4-cyclopropylphenyl)-(1,3-thiazol-2-yl)methyl]ethanamine
CID 79979986
N-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 83235908
N-[(3-bromo-4-chlorophenyl)-(2-methylpyrazol-3-yl)methyl]ethanamine
CID 113337176
N-[2,3-dihydro-1-benzofuran-5-yl(1,3-thiazol-2-yl)methyl]ethanamine
CID 61330790
N-[(3-bromo-4-chlorophenyl)-(3-methylphenyl)methyl]ethanamine
CID 115567422
N-[(3-bromo-4-chlorophenyl)-(5-methylfuran-2-yl)methyl]ethanamine
CID 107998702
N-[(3-bromo-4-chlorophenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 113337190

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]ethanamine (CID 83230059) is N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]ethanamine is CCNC(c1ccc(Cl)c(Br)c1)c1nccs1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]ethanamine?
The InChIKey is HQXSEQKUHBKFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2S/c1-2-15-11(12-16-5-6-17-12)8-3-4-10(14)9(13)7-8/h3-7,11,15H,2H2,1H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]ethanamine?
N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]ethanamine has a molecular weight of 331.67 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 83230059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).