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

C17H16BrN3O3 — CID 110653182

IUPAC4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCOc1ccc(-c2nnc(CNc3ccc(Br)cc3)o2)cc1OC
InChIInChI=1S/C17H16BrN3O3/c1-22-14-8-3-11(9-15(14)23-2)17-21-20-16(24-17)10-19-13-6-4-12(18)5-7-13/h3-9,19H,10H2,1-2H3
InChIKeyWXDXTDIVOAGCGF-UHFFFAOYSA-N
MW390.24 g/mol
LogP4.13
Rot. Bonds6

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

4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 110653182) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID110653182
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC Name4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCOc1ccc(-c2nnc(CNc3ccc(Br)cc3)o2)cc1OC
InChIInChI=1S/C17H16BrN3O3/c1-22-14-8-3-11(9-15(14)23-2)17-21-20-16(24-17)10-19-13-6-4-12(18)5-7-13/h3-9,19H,10H2,1-2H3
InChIKeyWXDXTDIVOAGCGF-UHFFFAOYSA-N
XLogP4.13
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,5-dimethylaniline
CID 110653155
methyl 4-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzoate
CID 110653204
2-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110653218
3,4-dimethoxy-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870590
5-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline
CID 110653175
N-[[5-(3-fluoro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62921409
N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137567
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline
CID 110652632
N-[[5-(3-methoxy-4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62138706
N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-phenylethanamine
CID 110653110
4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652825
1-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 81284962

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 110653182) is 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is COc1ccc(-c2nnc(CNc3ccc(Br)cc3)o2)cc1OC.
What is the InChIKey of 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is WXDXTDIVOAGCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c1-22-14-8-3-11(9-15(14)23-2)17-21-20-16(24-17)10-19-13-6-4-12(18)5-7-13/h3-9,19H,10H2,1-2H3.
What are the key properties of 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 390.24 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 110653182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).