2-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine

C12H13BrN2OS — CID 94721332

IUPAC2-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine
SMILESNCCc1cnc(COc2cccc(Br)c2)s1
InChIInChI=1S/C12H13BrN2OS/c13-9-2-1-3-10(6-9)16-8-12-15-7-11(17-12)4-5-14/h1-3,6-7H,4-5,8,14H2
InChIKeyAQJLDZHNVBCMBR-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.99
Rot. Bonds5

About 2-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine

2-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine (PubChem CID 94721332) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine
PubChem CID94721332
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name2-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine
SMILESNCCc1cnc(COc2cccc(Br)c2)s1
InChIInChI=1S/C12H13BrN2OS/c13-9-2-1-3-10(6-9)16-8-12-15-7-11(17-12)4-5-14/h1-3,6-7H,4-5,8,14H2
InChIKeyAQJLDZHNVBCMBR-UHFFFAOYSA-N
XLogP2.99
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(4-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine
CID 94721333
2-[2-(phenoxymethyl)-1,3-thiazol-5-yl]ethanamine
CID 94686224
[2-[(3-methoxyphenoxy)methyl]-1,3-thiazol-5-yl]methanamine
CID 95461249
2,5-bis(phenoxymethyl)-1,3-thiazole
CID 90704535
[5-[(3-bromophenyl)methyl]-1,3-thiazol-2-yl]methanamine
CID 82054774
5-bromo-2-[(3-methoxyphenoxy)methyl]-1,3-thiazole
CID 117188254
[5-[(3-bromophenoxy)methyl]furan-2-yl]methanamine
CID 62459720
4-[(3-bromophenoxy)methyl]thiadiazol-5-amine
CID 62193534
5-bromo-2-[(3-bromophenoxy)methyl]pyridine
CID 104797443
5-[(3-bromophenoxy)methyl]pyridin-2-amine
CID 62193709
2-[2-[(3-methylphenoxy)methyl]-1,3-thiazol-5-yl]acetonitrile
CID 82422772
[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methanamine
CID 66159246

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of 2-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine (CID 94721332) is 2-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for 2-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for 2-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine is NCCc1cnc(COc2cccc(Br)c2)s1.
What is the InChIKey of 2-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine?
The InChIKey is AQJLDZHNVBCMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c13-9-2-1-3-10(6-9)16-8-12-15-7-11(17-12)4-5-14/h1-3,6-7H,4-5,8,14H2.
What are the key properties of 2-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine?
2-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine has a molecular weight of 313.22 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromophenoxy)methyl]-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 94721332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).