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

C13H16BrN3O2 — CID 63050827

IUPAC1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCc2ncon2)c(Br)c1
InChIInChI=1S/C13H16BrN3O2/c1-2-10(15)5-9-3-4-12(11(14)6-9)18-7-13-16-8-19-17-13/h3-4,6,8,10H,2,5,7,15H2,1H3
InChIKeyVFRJUFOGVBLQRT-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.69
Rot. Bonds6

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

1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine (PubChem CID 63050827) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine
PubChem CID63050827
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCc2ncon2)c(Br)c1
InChIInChI=1S/C13H16BrN3O2/c1-2-10(15)5-9-3-4-12(11(14)6-9)18-7-13-16-8-19-17-13/h3-4,6,8,10H,2,5,7,15H2,1H3
InChIKeyVFRJUFOGVBLQRT-UHFFFAOYSA-N
XLogP2.69
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine
CID 60906666
1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine
CID 63421771
1-[3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]butan-2-amine
CID 63052191
1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63422250
1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63422163
1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine
CID 55146768
1-[3,5-difluoro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine
CID 79888395
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-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine
CID 63051166
methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
CID 63052363
1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine
CID 63052364

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine (CID 63050827) is 1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine is CCC(N)Cc1ccc(OCc2ncon2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine?
The InChIKey is VFRJUFOGVBLQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-2-10(15)5-9-3-4-12(11(14)6-9)18-7-13-16-8-19-17-13/h3-4,6,8,10H,2,5,7,15H2,1H3.
What are the key properties of 1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine?
1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine has a molecular weight of 326.19 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 63050827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).