3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline

C15H12BrN3O — CID 62829126

IUPAC3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(-c2nc(Cc3ccccc3Br)no2)c1
InChIInChI=1S/C15H12BrN3O/c16-13-7-2-1-4-10(13)9-14-18-15(20-19-14)11-5-3-6-12(17)8-11/h1-8H,9,17H2
InChIKeyAOWWFTOGHZATBP-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.67
Rot. Bonds3

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

3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 62829126) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID62829126
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(-c2nc(Cc3ccccc3Br)no2)c1
InChIInChI=1S/C15H12BrN3O/c16-13-7-2-1-4-10(13)9-14-18-15(20-19-14)11-5-3-6-12(17)8-11/h1-8H,9,17H2
InChIKeyAOWWFTOGHZATBP-UHFFFAOYSA-N
XLogP3.67
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline
CID 62828456
3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152232
5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811636
3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62795815
3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 66142384
5-(3-aminophenyl)-1,2,4-oxadiazol-3-amine
CID 65417275
3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137222
3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985715
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 66067659
3-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103844013
4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 63654384
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 62828441

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (CID 62829126) is 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is Nc1cccc(-c2nc(Cc3ccccc3Br)no2)c1.
What is the InChIKey of 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is AOWWFTOGHZATBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c16-13-7-2-1-4-10(13)9-14-18-15(20-19-14)11-5-3-6-12(17)8-11/h1-8H,9,17H2.
What are the key properties of 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 330.19 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 62829126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).