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

C17H16BrN3O2 — CID 25349628

IUPAC2-bromo-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCCOc1ccccc1-c1noc(CNc2ccccc2Br)n1
InChIInChI=1S/C17H16BrN3O2/c1-2-22-15-10-6-3-7-12(15)17-20-16(23-21-17)11-19-14-9-5-4-8-13(14)18/h3-10,19H,2,11H2,1H3
InChIKeySSOYMVXNBIBPDH-UHFFFAOYSA-N
MW374.24 g/mol
LogP4.51
Rot. Bonds6

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

2-bromo-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 25349628) has the molecular formula C17H16BrN3O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is 2-bromo-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID25349628
Molecular FormulaC17H16BrN3O2
Molecular Weight374.24 g/mol
Exact Mass373.04
IUPAC Name2-bromo-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCCOc1ccccc1-c1noc(CNc2ccccc2Br)n1
InChIInChI=1S/C17H16BrN3O2/c1-2-22-15-10-6-3-7-12(15)17-20-16(23-21-17)11-19-14-9-5-4-8-13(14)18/h3-10,19H,2,11H2,1H3
InChIKeySSOYMVXNBIBPDH-UHFFFAOYSA-N
XLogP4.51
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 115279651
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 115279659
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 115279656
1-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 115534463
1-amino-3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 115532970
N-[2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 115533103
1-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-N-methyl-2-N-phenylbenzene-1,2-diamine
CID 55897271
3-(2-ethoxyphenyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 75539076
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-ethylaniline
CID 51202915
N-benzyl-4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 2991422
N-(2-ethoxyphenyl)-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 2023323
1-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 115534402

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 2-bromo-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 25349628) is 2-bromo-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 2-bromo-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 2-bromo-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is CCOc1ccccc1-c1noc(CNc2ccccc2Br)n1.
What is the InChIKey of 2-bromo-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is SSOYMVXNBIBPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2/c1-2-22-15-10-6-3-7-12(15)17-20-16(23-21-17)11-19-14-9-5-4-8-13(14)18/h3-10,19H,2,11H2,1H3.
What are the key properties of 2-bromo-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
2-bromo-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 374.24 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 25349628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).