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

C15H12BrN3O — CID 60683326

IUPACN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESBrc1cccc(-c2noc(CNc3ccccc3)n2)c1
InChIInChI=1S/C15H12BrN3O/c16-12-6-4-5-11(9-12)15-18-14(20-19-15)10-17-13-7-2-1-3-8-13/h1-9,17H,10H2
InChIKeyRDRRKGQFKJMESR-UHFFFAOYSA-N
MW330.19 g/mol
LogP4.11
Rot. Bonds4

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

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 60683326) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID60683326
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESBrc1cccc(-c2noc(CNc3ccccc3)n2)c1
InChIInChI=1S/C15H12BrN3O/c16-12-6-4-5-11(9-12)15-18-14(20-19-15)10-17-13-7-2-1-3-8-13/h1-9,17H,10H2
InChIKeyRDRRKGQFKJMESR-UHFFFAOYSA-N
XLogP4.11
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 166379824
3-[5-(anilinomethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 103832480
3-bromo-N-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 99630840
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60671278
3-[5-[(4-hydroxyanilino)methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 107921255
N-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60929102
3,5-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771037
3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771036
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide
CID 50874670
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 100760836
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]-N-phenylbenzamide
CID 27876772

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 60683326) is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is Brc1cccc(-c2noc(CNc3ccccc3)n2)c1.
What is the InChIKey of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is RDRRKGQFKJMESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c16-12-6-4-5-11(9-12)15-18-14(20-19-15)10-17-13-7-2-1-3-8-13/h1-9,17H,10H2.
What are the key properties of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 330.19 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 60683326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).