1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine

C14H17BrN2OS — CID 55146768

IUPAC1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCc2cscn2)c(Br)c1
InChIInChI=1S/C14H17BrN2OS/c1-2-11(16)5-10-3-4-14(13(15)6-10)18-7-12-8-19-9-17-12/h3-4,6,8-9,11H,2,5,7,16H2,1H3
InChIKeyFBGUPLAJIRIQDY-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.76
Rot. Bonds6

About 1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine

1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine (PubChem CID 55146768) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine
PubChem CID55146768
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCc2cscn2)c(Br)c1
InChIInChI=1S/C14H17BrN2OS/c1-2-11(16)5-10-3-4-14(13(15)6-10)18-7-12-8-19-9-17-12/h3-4,6,8-9,11H,2,5,7,16H2,1H3
InChIKeyFBGUPLAJIRIQDY-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

1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine
CID 63421771
1-[4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine
CID 54930620
1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63422163
4-[(2-bromo-4-propan-2-ylphenoxy)methyl]-1,3-thiazole
CID 170746441
1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63422250
1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine
CID 63050827
1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63421902
1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine
CID 63050993
1-[3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]butan-2-amine
CID 63052191
1-[3-fluoro-4-(1,3-thiazol-4-ylmethoxy)phenyl]propan-2-amine
CID 107693106
1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine
CID 63051166
methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
CID 63052363

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine (CID 55146768) is 1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine is CCC(N)Cc1ccc(OCc2cscn2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine?
The InChIKey is FBGUPLAJIRIQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-2-11(16)5-10-3-4-14(13(15)6-10)18-7-12-8-19-9-17-12/h3-4,6,8-9,11H,2,5,7,16H2,1H3.
What are the key properties of 1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine?
1-[3-bromo-4-(1,3-thiazol-4-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-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 55146768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).