(1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine

C12H13BrN2S — CID 78921782

IUPAC(1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
SMILESC[C@@H](NCc1cscn1)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2S/c1-9(10-2-4-11(13)5-3-10)14-6-12-7-16-8-15-12/h2-5,7-9,14H,6H2,1H3/t9-/m1/s1
InChIKeyZTKKQQZOTPPQFY-SECBINFHSA-N
MW297.22 g/mol
LogP3.76
Rot. Bonds4

About (1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine

(1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine (PubChem CID 78921782) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is (1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
PubChem CID78921782
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name(1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
SMILESC[C@@H](NCc1cscn1)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2S/c1-9(10-2-4-11(13)5-3-10)14-6-12-7-16-8-15-12/h2-5,7-9,14H,6H2,1H3/t9-/m1/s1
InChIKeyZTKKQQZOTPPQFY-SECBINFHSA-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

(1S)-1-(4-methylphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 81349492
1-(4-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 62049717
1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 60696428
N-(1,3-thiazol-4-ylmethyl)-1-[4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 47067965
1-(3,5-dimethylphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 78950293
2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile
CID 63378738
1-(3-bromothiophen-2-yl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 63829492
1-(4-bromophenyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 43178958
N-(1,3-thiazol-4-ylmethyl)-1-thiophen-2-ylethanamine
CID 60696751
N-[(4-bromophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115879170
1-(4-bromophenyl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 60726588
(1R)-1-(3-methoxyphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 81376055

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine?
The IUPAC name of (1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine (CID 78921782) is (1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine.
What is the SMILES notation for (1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine?
The canonical SMILES for (1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine is C[C@@H](NCc1cscn1)c1ccc(Br)cc1.
What is the InChIKey of (1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine?
The InChIKey is ZTKKQQZOTPPQFY-SECBINFHSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-9(10-2-4-11(13)5-3-10)14-6-12-7-16-8-15-12/h2-5,7-9,14H,6H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine?
(1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)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 (1R)-1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine is sourced from PubChem (CID 78921782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).