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

C17H16BrN3O2 — CID 94991608

IUPAC2-bromo-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline
SMILESCOc1ccccc1-c1nnc(CNc2ccc(C)cc2Br)o1
InChIInChI=1S/C17H16BrN3O2/c1-11-7-8-14(13(18)9-11)19-10-16-20-21-17(23-16)12-5-3-4-6-15(12)22-2/h3-9,19H,10H2,1-2H3
InChIKeyPHTZZRBINXBJRV-UHFFFAOYSA-N
MW374.24 g/mol
LogP4.43
Rot. Bonds5

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

2-bromo-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline (PubChem CID 94991608) has the molecular formula C17H16BrN3O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is 2-bromo-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline
PubChem CID94991608
Molecular FormulaC17H16BrN3O2
Molecular Weight374.24 g/mol
Exact Mass373.04
IUPAC Name2-bromo-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline
SMILESCOc1ccccc1-c1nnc(CNc2ccc(C)cc2Br)o1
InChIInChI=1S/C17H16BrN3O2/c1-11-7-8-14(13(18)9-11)19-10-16-20-21-17(23-16)12-5-3-4-6-15(12)22-2/h3-9,19H,10H2,1-2H3
InChIKeyPHTZZRBINXBJRV-UHFFFAOYSA-N
XLogP4.43
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline
CID 110652635
2-methoxy-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methylaniline
CID 110652671
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline
CID 110652632
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,4,6-trimethylaniline
CID 110652646
N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(4-methylphenyl)methanamine
CID 110652564
2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870594
2,4-dimethoxy-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652051
2-bromo-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110653218
3-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652698
4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile
CID 110652725
3-chloro-4-fluoro-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652660
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dimethoxyaniline
CID 110652197

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline?
The IUPAC name of 2-bromo-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline (CID 94991608) is 2-bromo-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline.
What is the SMILES notation for 2-bromo-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline?
The canonical SMILES for 2-bromo-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline is COc1ccccc1-c1nnc(CNc2ccc(C)cc2Br)o1.
What is the InChIKey of 2-bromo-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline?
The InChIKey is PHTZZRBINXBJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2/c1-11-7-8-14(13(18)9-11)19-10-16-20-21-17(23-16)12-5-3-4-6-15(12)22-2/h3-9,19H,10H2,1-2H3.
What are the key properties of 2-bromo-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline?
2-bromo-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline has a molecular weight of 374.24 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methylaniline is sourced from PubChem (CID 94991608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).