1-(3-bromo-4-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine

C12H13BrN2OS — CID 105015145

IUPAC1-(3-bromo-4-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine
SMILESCOc1ccc(C(N)Cc2nccs2)cc1Br
InChIInChI=1S/C12H13BrN2OS/c1-16-11-3-2-8(6-9(11)13)10(14)7-12-15-4-5-17-12/h2-6,10H,7,14H2,1H3
InChIKeySQQSCXGBJKGZNN-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.16
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine

1-(3-bromo-4-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine (PubChem CID 105015145) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine
PubChem CID105015145
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine
SMILESCOc1ccc(C(N)Cc2nccs2)cc1Br
InChIInChI=1S/C12H13BrN2OS/c1-16-11-3-2-8(6-9(11)13)10(14)7-12-15-4-5-17-12/h2-6,10H,7,14H2,1H3
InChIKeySQQSCXGBJKGZNN-UHFFFAOYSA-N
XLogP3.16
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine
CID 79020836
3-[2-amino-2-(3-bromo-4-methoxyphenyl)ethyl]pyridin-2-amine
CID 106950903
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
1-(3-bromo-4-methoxyphenyl)-2-pyridin-3-ylethanamine
CID 105034619
(1R)-1-(3-bromo-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171225474
(1S)-1-(3-bromo-4-methoxyphenyl)-2-methoxyethanamine
CID 95466503
1-(3-bromo-4-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanamine
CID 62553466
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine
CID 43131096
(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900
(1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313051
2-(4-bromo-2-fluorophenyl)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 115844636
1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003150

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine (CID 105015145) is 1-(3-bromo-4-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine is COc1ccc(C(N)Cc2nccs2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is SQQSCXGBJKGZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-16-11-3-2-8(6-9(11)13)10(14)7-12-15-4-5-17-12/h2-6,10H,7,14H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine?
1-(3-bromo-4-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 313.22 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 105015145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).