N-[2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline

C18H19N3O — CID 1133771

IUPACN-[2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
SMILESCc1ccc(-c2nc(CCNc3ccccc3)no2)cc1C
InChIInChI=1S/C18H19N3O/c1-13-8-9-15(12-14(13)2)18-20-17(21-22-18)10-11-19-16-6-4-3-5-7-16/h3-9,12,19H,10-11H2,1-2H3
InChIKeyBNPKTXQVRAMXPM-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.01
Rot. Bonds5

About N-[2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline

N-[2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline (PubChem CID 1133771) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is N-[2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline.

Molecular Properties

Compound NameN-[2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
PubChem CID1133771
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC NameN-[2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
SMILESCc1ccc(-c2nc(CCNc3ccccc3)no2)cc1C
InChIInChI=1S/C18H19N3O/c1-13-8-9-15(12-14(13)2)18-20-17(21-22-18)10-11-19-16-6-4-3-5-7-16/h3-9,12,19H,10-11H2,1-2H3
InChIKeyBNPKTXQVRAMXPM-UHFFFAOYSA-N
XLogP4.01
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
CID 1133730
N-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
CID 1133778
3-methyl-N-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
CID 1133725
N-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62342943
2-methyl-5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63847009
2-methyl-4-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136751099
N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3,5-triazin-2-amine
CID 91773380
[5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 63211461
2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 25220755
2-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 81476100
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 61412594
2-[5-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61336066

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline?
The IUPAC name of N-[2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline (CID 1133771) is N-[2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline.
What is the SMILES notation for N-[2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline?
The canonical SMILES for N-[2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline is Cc1ccc(-c2nc(CCNc3ccccc3)no2)cc1C.
What is the InChIKey of N-[2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline?
The InChIKey is BNPKTXQVRAMXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-13-8-9-15(12-14(13)2)18-20-17(21-22-18)10-11-19-16-6-4-3-5-7-16/h3-9,12,19H,10-11H2,1-2H3.
What are the key properties of N-[2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline?
N-[2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline has a molecular weight of 293.37 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline is sourced from PubChem (CID 1133771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).