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

C12H12BrClN2S — CID 83235908

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
SMILESCC(NCc1ccc(Cl)c(Br)c1)c1nccs1
InChIInChI=1S/C12H12BrClN2S/c1-8(12-15-4-5-17-12)16-7-9-2-3-11(14)10(13)6-9/h2-6,8,16H,7H2,1H3
InChIKeyHBWMUZQBJGOXIK-UHFFFAOYSA-N
MW331.67 g/mol
LogP4.41
Rot. Bonds4

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

N-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine (PubChem CID 83235908) has the molecular formula C12H12BrClN2S and a molecular weight of 331.67 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
PubChem CID83235908
Molecular FormulaC12H12BrClN2S
Molecular Weight331.67 g/mol
Exact Mass329.96
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
SMILESCC(NCc1ccc(Cl)c(Br)c1)c1nccs1
InChIInChI=1S/C12H12BrClN2S/c1-8(12-15-4-5-17-12)16-7-9-2-3-11(14)10(13)6-9/h2-6,8,16H,7H2,1H3
InChIKeyHBWMUZQBJGOXIK-UHFFFAOYSA-N
XLogP4.41
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 ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 64990503
N-[(3,4-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63599165
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63599696
N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 83235526
N-[(3,4-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63599693
N-[(3-fluoro-4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63867557
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 102835971
(1R)-N-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-yl)ethanamine
CID 95366218
N-[[2-(aminomethyl)-4-pyridinyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 114326972
N-[(4-tert-butylphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63600035
N-[(2,4-dichlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63598627
2-methoxy-5-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 63597926

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine (CID 83235908) is N-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine is CC(NCc1ccc(Cl)c(Br)c1)c1nccs1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is HBWMUZQBJGOXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2S/c1-8(12-15-4-5-17-12)16-7-9-2-3-11(14)10(13)6-9/h2-6,8,16H,7H2,1H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?
N-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 331.67 g/mol, XLogP of 4.41, 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)methyl]-1-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 83235908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).