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

C14H16BrN3O — CID 114329286

IUPAC[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
SMILESCc1cc(-c2noc(C(N)C3CC3)n2)cc(C)c1Br
InChIInChI=1S/C14H16BrN3O/c1-7-5-10(6-8(2)11(7)15)13-17-14(19-18-13)12(16)9-3-4-9/h5-6,9,12H,3-4,16H2,1-2H3
InChIKeyPFXFYYCDHRJVJV-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.53
Rot. Bonds3

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

[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine (PubChem CID 114329286) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is [3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine.

Molecular Properties

Compound Name[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
PubChem CID114329286
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
SMILESCc1cc(-c2noc(C(N)C3CC3)n2)cc(C)c1Br
InChIInChI=1S/C14H16BrN3O/c1-7-5-10(6-8(2)11(7)15)13-17-14(19-18-13)12(16)9-3-4-9/h5-6,9,12H,3-4,16H2,1-2H3
InChIKeyPFXFYYCDHRJVJV-UHFFFAOYSA-N
XLogP3.53
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 114329314
cyclohexyl-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107502083
(2S)-2-amino-2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104916032
[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
CID 82809079
1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 114329309
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-cyclohexylmethanamine
CID 61017069
(1S)-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909683
cyclopropyl-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 62696512
3-amino-1-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837393
3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1,2,4-oxadiazole
CID 86697340
[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
CID 107537138
[3-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine
CID 113398135

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine?
The IUPAC name of [3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine (CID 114329286) is [3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine.
What is the SMILES notation for [3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine?
The canonical SMILES for [3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine is Cc1cc(-c2noc(C(N)C3CC3)n2)cc(C)c1Br.
What is the InChIKey of [3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine?
The InChIKey is PFXFYYCDHRJVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-7-5-10(6-8(2)11(7)15)13-17-14(19-18-13)12(16)9-3-4-9/h5-6,9,12H,3-4,16H2,1-2H3.
What are the key properties of [3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine?
[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine has a molecular weight of 322.21 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-cyclopropylmethanamine is sourced from PubChem (CID 114329286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).