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

C12H13BrN2S — CID 115879170

IUPACN-[(4-bromophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
SMILESCC(NCc1ccc(Br)cc1)c1cscn1
InChIInChI=1S/C12H13BrN2S/c1-9(12-7-16-8-15-12)14-6-10-2-4-11(13)5-3-10/h2-5,7-9,14H,6H2,1H3
InChIKeyXNHYOBMSIQFTKY-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.76
Rot. Bonds4

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

N-[(4-bromophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine (PubChem CID 115879170) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
PubChem CID115879170
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC NameN-[(4-bromophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
SMILESCC(NCc1ccc(Br)cc1)c1cscn1
InChIInChI=1S/C12H13BrN2S/c1-9(12-7-16-8-15-12)14-6-10-2-4-11(13)5-3-10/h2-5,7-9,14H,6H2,1H3
InChIKeyXNHYOBMSIQFTKY-UHFFFAOYSA-N
XLogP3.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-propan-2-ylphenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115879113
N-[(6-methyl-3-pyridinyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115879051
N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115879315
N-(cyclopenta-1,4-dien-1-ylmethyl)-1-(1,3-thiazol-4-yl)ethanamine
CID 91928159
N-[(3-bromothiophen-2-yl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115889140
(1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 78921782
N-[2-(5-bromothiophen-2-yl)ethyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115879121
1-(1,3-thiazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 115878914
1-(1,3-thiazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 115879082
N-[[2-(methoxymethyl)phenyl]methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115878963
N-[(3-methyl-4-pyridinyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 114699058
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115879387

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-[(4-bromophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine (CID 115879170) is N-[(4-bromophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine is CC(NCc1ccc(Br)cc1)c1cscn1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine?
The InChIKey is XNHYOBMSIQFTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-9(12-7-16-8-15-12)14-6-10-2-4-11(13)5-3-10/h2-5,7-9,14H,6H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine?
N-[(4-bromophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine has a molecular weight of 297.22 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 115879170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).