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

C13H16BrN3O — CID 122149530

IUPAC2-bromo-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,4-dimethylaniline
SMILESCCc1nnc(CN(C)c2ccc(C)cc2Br)o1
InChIInChI=1S/C13H16BrN3O/c1-4-12-15-16-13(18-12)8-17(3)11-6-5-9(2)7-10(11)14/h5-7H,4,8H2,1-3H3
InChIKeyJKSGTBIYNBZVOJ-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.34
Rot. Bonds4

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

2-bromo-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,4-dimethylaniline (PubChem CID 122149530) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 2-bromo-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,4-dimethylaniline.

Molecular Properties

Compound Name2-bromo-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,4-dimethylaniline
PubChem CID122149530
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name2-bromo-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,4-dimethylaniline
SMILESCCc1nnc(CN(C)c2ccc(C)cc2Br)o1
InChIInChI=1S/C13H16BrN3O/c1-4-12-15-16-13(18-12)8-17(3)11-6-5-9(2)7-10(11)14/h5-7H,4,8H2,1-3H3
InChIKeyJKSGTBIYNBZVOJ-UHFFFAOYSA-N
XLogP3.34
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanamine
CID 75436452
4-bromo-N-(2,2-difluoroethyl)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2,6-dimethylaniline
CID 75455987
1-(5-bromo-2-fluorophenyl)-N-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine
CID 86869567
(1S)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanamine
CID 97329587
(1R)-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethanamine
CID 97329588
4-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 107914367
3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 107914693
4-bromo-5-fluoro-2-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 107914901
2-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 108128141
2-bromo-6-tert-butyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 23462231
2-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-6-propan-2-ylaniline
CID 23462360
[2-(2-Bromoanilino)-2-oxoethyl]-methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]azanium
CID 8127173

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,4-dimethylaniline?
The IUPAC name of 2-bromo-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,4-dimethylaniline (CID 122149530) is 2-bromo-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,4-dimethylaniline.
What is the SMILES notation for 2-bromo-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,4-dimethylaniline?
The canonical SMILES for 2-bromo-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,4-dimethylaniline is CCc1nnc(CN(C)c2ccc(C)cc2Br)o1.
What is the InChIKey of 2-bromo-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,4-dimethylaniline?
The InChIKey is JKSGTBIYNBZVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-4-12-15-16-13(18-12)8-17(3)11-6-5-9(2)7-10(11)14/h5-7H,4,8H2,1-3H3.
What are the key properties of 2-bromo-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,4-dimethylaniline?
2-bromo-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,4-dimethylaniline has a molecular weight of 310.20 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N,4-dimethylaniline is sourced from PubChem (CID 122149530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).