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

C16H14BrN3O — CID 81312269

IUPAC[2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
SMILESNCc1ccccc1Cc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C16H14BrN3O/c17-14-7-5-11(6-8-14)16-19-15(21-20-16)9-12-3-1-2-4-13(12)10-18/h1-8H,9-10,18H2
InChIKeyNCHXBTGBOIKAAP-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.55
Rot. Bonds4

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

[2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine (PubChem CID 81312269) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is [2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
PubChem CID81312269
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name[2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
SMILESNCc1ccccc1Cc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C16H14BrN3O/c17-14-7-5-11(6-8-14)16-19-15(21-20-16)9-12-3-1-2-4-13(12)10-18/h1-8H,9-10,18H2
InChIKeyNCHXBTGBOIKAAP-UHFFFAOYSA-N
XLogP3.55
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine with MolForge

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Related Compounds

[2-[[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81311972
3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 926666
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62535165
3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 895252
4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 43525086
4-[4-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]morpholine
CID 50769553
2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 63746874
[2-[[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 82895451
2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 66423409
[2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81318498
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348856
5-benzyl-3-phenyl-1,2,4-oxadiazole
CID 752274

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine?
The IUPAC name of [2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine (CID 81312269) is [2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine.
What is the SMILES notation for [2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine?
The canonical SMILES for [2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine is NCc1ccccc1Cc1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of [2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine?
The InChIKey is NCHXBTGBOIKAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c17-14-7-5-11(6-8-14)16-19-15(21-20-16)9-12-3-1-2-4-13(12)10-18/h1-8H,9-10,18H2.
What are the key properties of [2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine?
[2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine has a molecular weight of 344.21 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine is sourced from PubChem (CID 81312269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).