1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine

C12H14BrN3O2 — CID 106950862

IUPAC1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCOc1ccc(-c2noc(CC(C)N)n2)cc1Br
InChIInChI=1S/C12H14BrN3O2/c1-7(14)5-11-15-12(16-18-11)8-3-4-10(17-2)9(13)6-8/h3-4,6-7H,5,14H2,1-2H3
InChIKeyMMMRIKFBZQMVFW-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.40
Rot. Bonds4

About 1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine

1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (PubChem CID 106950862) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine.

Molecular Properties

Compound Name1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
PubChem CID106950862
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCOc1ccc(-c2noc(CC(C)N)n2)cc1Br
InChIInChI=1S/C12H14BrN3O2/c1-7(14)5-11-15-12(16-18-11)8-3-4-10(17-2)9(13)6-8/h3-4,6-7H,5,14H2,1-2H3
InChIKeyMMMRIKFBZQMVFW-UHFFFAOYSA-N
XLogP2.40
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106950836
3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 106950877
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 104881000
3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole
CID 2040223
N-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 106950694
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81492497
4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,2,5-oxadiazol-3-amine
CID 106950682
1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazol-4-yl]propan-2-amine
CID 116888189
(1S)-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145202
5-[(2-bromo-4-propan-2-ylphenoxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 1296165
3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837454
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 63345956

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The IUPAC name of 1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (CID 106950862) is 1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine.
What is the SMILES notation for 1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The canonical SMILES for 1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine is COc1ccc(-c2noc(CC(C)N)n2)cc1Br.
What is the InChIKey of 1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The InChIKey is MMMRIKFBZQMVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-7(14)5-11-15-12(16-18-11)8-3-4-10(17-2)9(13)6-8/h3-4,6-7H,5,14H2,1-2H3.
What are the key properties of 1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine has a molecular weight of 312.17 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine is sourced from PubChem (CID 106950862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).