N-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-6-methylaniline

C12H14BrN3O — CID 23462354

IUPACN-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-6-methylaniline
SMILESCCc1cccc(C)c1NCc1nnc(Br)o1
InChIInChI=1S/C12H14BrN3O/c1-3-9-6-4-5-8(2)11(9)14-7-10-15-16-12(13)17-10/h4-6,14H,3,7H2,1-2H3
InChIKeyOBLXPGOUUQGZLZ-UHFFFAOYSA-N
MW296.17 g/mol
LogP3.32
Rot. Bonds4

About N-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-6-methylaniline

N-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-6-methylaniline (PubChem CID 23462354) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is N-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-6-methylaniline.

Molecular Properties

Compound NameN-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-6-methylaniline
PubChem CID23462354
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC NameN-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-6-methylaniline
SMILESCCc1cccc(C)c1NCc1nnc(Br)o1
InChIInChI=1S/C12H14BrN3O/c1-3-9-6-4-5-8(2)11(9)14-7-10-15-16-12(13)17-10/h4-6,14H,3,7H2,1-2H3
InChIKeyOBLXPGOUUQGZLZ-UHFFFAOYSA-N
XLogP3.32
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-N-[(5-methoxy-1,3,4-oxadiazol-2-yl)methyl]-6-methylaniline
CID 23462284
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-ethyl-6-methylaniline
CID 110652457
2-ethyl-N-[(5-iodofuran-2-yl)methyl]-6-methylaniline
CID 54862209
N-[(2,6-dichlorophenyl)methyl]-2-ethyl-6-methylaniline
CID 63448215
2-ethyl-N-(furan-3-ylmethyl)-6-methylaniline
CID 63204552
N-[(4-bromo-2-fluorophenyl)methyl]-2-ethyl-6-methylaniline
CID 63448170
N-[(4-chlorophenyl)methyl]-2-ethyl-6-methylaniline
CID 54798399
2-ethyl-6-methyl-N-[(4-methyl-1,2,5-thiadiazol-3-yl)methyl]aniline
CID 12905140
2-ethyl-N-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-6-methylaniline
CID 23462300
5-[(2-ethyl-6-methylanilino)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 23462182
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-6-methylaniline
CID 83092684
4-[5-[(2,6-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]phenol
CID 155810761

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-6-methylaniline?
The IUPAC name of N-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-6-methylaniline (CID 23462354) is N-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-6-methylaniline.
What is the SMILES notation for N-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-6-methylaniline?
The canonical SMILES for N-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-6-methylaniline is CCc1cccc(C)c1NCc1nnc(Br)o1.
What is the InChIKey of N-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-6-methylaniline?
The InChIKey is OBLXPGOUUQGZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-3-9-6-4-5-8(2)11(9)14-7-10-15-16-12(13)17-10/h4-6,14H,3,7H2,1-2H3.
What are the key properties of N-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-6-methylaniline?
N-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-6-methylaniline has a molecular weight of 296.17 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1,3,4-oxadiazol-2-yl)methyl]-2-ethyl-6-methylaniline is sourced from PubChem (CID 23462354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).