4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline

C13H14BrN3O2 — CID 116703407

IUPAC4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC(c1noc(-c2cc(N)ccc2Br)n1)C1CC1
InChIInChI=1S/C13H14BrN3O2/c1-18-11(7-2-3-7)12-16-13(19-17-12)9-6-8(15)4-5-10(9)14/h4-7,11H,2-3,15H2,1H3
InChIKeyXENABSITLDDVDA-UHFFFAOYSA-N
MW324.18 g/mol
LogP3.18
Rot. Bonds4

About 4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline

4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116703407) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116703407
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC(c1noc(-c2cc(N)ccc2Br)n1)C1CC1
InChIInChI=1S/C13H14BrN3O2/c1-18-11(7-2-3-7)12-16-13(19-17-12)9-6-8(15)4-5-10(9)14/h4-7,11H,2-3,15H2,1H3
InChIKeyXENABSITLDDVDA-UHFFFAOYSA-N
XLogP3.18
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209288
4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703574
[5-(2-bromo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine
CID 81117399
4-chloro-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 106503456
4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline
CID 113281173
4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703850
5-[3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 116743414
2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 116703317
2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813550
3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527338
[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-cyclopropylmethanamine
CID 61325661
1-[5-(2-bromo-5-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325628

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline (CID 116703407) is 4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline is COC(c1noc(-c2cc(N)ccc2Br)n1)C1CC1.
What is the InChIKey of 4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is XENABSITLDDVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-18-11(7-2-3-7)12-16-13(19-17-12)9-6-8(15)4-5-10(9)14/h4-7,11H,2-3,15H2,1H3.
What are the key properties of 4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline?
4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 324.18 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116703407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).