1-[2-bromo-5-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-amine

C14H17BrN2OS — CID 112643638

IUPAC1-[2-bromo-5-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(OCc2cncs2)ccc1Br
InChIInChI=1S/C14H17BrN2OS/c1-2-11(16)5-10-6-12(3-4-14(10)15)18-8-13-7-17-9-19-13/h3-4,6-7,9,11H,2,5,8,16H2,1H3
InChIKeyLVQCITRVRDIPKR-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.76
Rot. Bonds6

About 1-[2-bromo-5-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-amine

1-[2-bromo-5-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-amine (PubChem CID 112643638) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 1-[2-bromo-5-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-bromo-5-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-amine
PubChem CID112643638
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name1-[2-bromo-5-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(OCc2cncs2)ccc1Br
InChIInChI=1S/C14H17BrN2OS/c1-2-11(16)5-10-6-12(3-4-14(10)15)18-8-13-7-17-9-19-13/h3-4,6-7,9,11H,2,5,8,16H2,1H3
InChIKeyLVQCITRVRDIPKR-UHFFFAOYSA-N
XLogP3.76
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(1,3-thiazol-5-ylmethoxy)aniline
CID 112640166
1-[2-bromo-5-(3-methylbut-3-enoxy)phenyl]butan-2-amine
CID 114476337
1-[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]butan-2-amine
CID 103013194
1-[3,5-dibromo-4-(1,3-thiazol-5-ylmethoxy)phenyl]propan-2-amine
CID 107739833
1-[2-bromo-5-[2-(3-methoxypropoxy)ethoxy]phenyl]butan-2-amine
CID 103181894
5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-1,3-thiazole
CID 112641129
[5-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]methanamine
CID 112640291
[4-propoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]methanamine
CID 112640347
1-[3-bromo-5-ethoxy-4-(1,3-thiazol-5-ylmethoxy)phenyl]propan-2-amine
CID 115979305
3-bromo-2-(1,3-thiazol-5-ylmethoxy)aniline
CID 112640206
[2-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]-dimethylborane
CID 58430075
2-[3-(2-aminobutyl)-4-bromophenoxy]pentanoic acid
CID 83048752

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[2-bromo-5-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-amine (CID 112643638) is 1-[2-bromo-5-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-bromo-5-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[2-bromo-5-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-amine is CCC(N)Cc1cc(OCc2cncs2)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-amine?
The InChIKey is LVQCITRVRDIPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-2-11(16)5-10-6-12(3-4-14(10)15)18-8-13-7-17-9-19-13/h3-4,6-7,9,11H,2,5,8,16H2,1H3.
What are the key properties of 1-[2-bromo-5-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-amine?
1-[2-bromo-5-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-amine has a molecular weight of 341.27 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(1,3-thiazol-5-ylmethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 112643638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).