[5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine

C13H14BrN3O — CID 81117399

IUPAC[5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine
SMILESCc1ccc(Br)c(-c2nc(C(N)C3CC3)no2)c1
InChIInChI=1S/C13H14BrN3O/c1-7-2-5-10(14)9(6-7)13-16-12(17-18-13)11(15)8-3-4-8/h2,5-6,8,11H,3-4,15H2,1H3
InChIKeyUUDAAOUQCFLWEW-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.22
Rot. Bonds3

About [5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine

[5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine (PubChem CID 81117399) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is [5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine.

Molecular Properties

Compound Name[5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine
PubChem CID81117399
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name[5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine
SMILESCc1ccc(Br)c(-c2nc(C(N)C3CC3)no2)c1
InChIInChI=1S/C13H14BrN3O/c1-7-2-5-10(14)9(6-7)13-16-12(17-18-13)11(15)8-3-4-8/h2,5-6,8,11H,3-4,15H2,1H3
InChIKeyUUDAAOUQCFLWEW-UHFFFAOYSA-N
XLogP3.22
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine?
The IUPAC name of [5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine (CID 81117399) is [5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine.
What is the SMILES notation for [5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine?
The canonical SMILES for [5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine is Cc1ccc(Br)c(-c2nc(C(N)C3CC3)no2)c1.
What is the InChIKey of [5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine?
The InChIKey is UUDAAOUQCFLWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-7-2-5-10(14)9(6-7)13-16-12(17-18-13)11(15)8-3-4-8/h2,5-6,8,11H,3-4,15H2,1H3.
What are the key properties of [5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine?
[5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine has a molecular weight of 308.18 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine is sourced from PubChem (CID 81117399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).