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

C12H14BrN3O3 — CID 107837454

IUPAC3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
SMILESCOc1ccc(-c2noc(C(O)CCN)n2)cc1Br
InChIInChI=1S/C12H14BrN3O3/c1-18-10-3-2-7(6-8(10)13)11-15-12(19-16-11)9(17)4-5-14/h2-3,6,9,17H,4-5,14H2,1H3
InChIKeyZFSGCPCQLVQHHE-UHFFFAOYSA-N
MW328.17 g/mol
LogP1.89
Rot. Bonds5

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

3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol (PubChem CID 107837454) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is 3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
PubChem CID107837454
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
SMILESCOc1ccc(-c2noc(C(O)CCN)n2)cc1Br
InChIInChI=1S/C12H14BrN3O3/c1-18-10-3-2-7(6-8(10)13)11-15-12(19-16-11)9(17)4-5-14/h2-3,6,9,17H,4-5,14H2,1H3
InChIKeyZFSGCPCQLVQHHE-UHFFFAOYSA-N
XLogP1.89
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145202
2-amino-1-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 114016203
3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837393
3-amino-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107836623
(1S)-2-amino-1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107916279
3-amino-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 114006924
4-[5-[(1S)-3-amino-1-hydroxypropyl]-1,2,4-oxadiazol-3-yl]-2-fluorophenol
CID 136755763
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-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106950862
2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 106951269
(1S)-2-amino-1-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107837210

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
The IUPAC name of 3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol (CID 107837454) is 3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
The canonical SMILES for 3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol is COc1ccc(-c2noc(C(O)CCN)n2)cc1Br.
What is the InChIKey of 3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
The InChIKey is ZFSGCPCQLVQHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-18-10-3-2-7(6-8(10)13)11-15-12(19-16-11)9(17)4-5-14/h2-3,6,9,17H,4-5,14H2,1H3.
What are the key properties of 3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol has a molecular weight of 328.17 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol is sourced from PubChem (CID 107837454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).