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

C17H17N3O — CID 1133730

IUPACN-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
SMILESCc1cccc(-c2nc(CCNc3ccccc3)no2)c1
InChIInChI=1S/C17H17N3O/c1-13-6-5-7-14(12-13)17-19-16(20-21-17)10-11-18-15-8-3-2-4-9-15/h2-9,12,18H,10-11H2,1H3
InChIKeyLONDEQBYEMCFGB-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.70
Rot. Bonds5

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

N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline (PubChem CID 1133730) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline.

Molecular Properties

Compound NameN-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
PubChem CID1133730
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC NameN-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
SMILESCc1cccc(-c2nc(CCNc3ccccc3)no2)c1
InChIInChI=1S/C17H17N3O/c1-13-6-5-7-14(12-13)17-19-16(20-21-17)10-11-18-15-8-3-2-4-9-15/h2-9,12,18H,10-11H2,1H3
InChIKeyLONDEQBYEMCFGB-UHFFFAOYSA-N
XLogP3.70
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
CID 1133771
3-methyl-N-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
CID 1133725
N-[2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
CID 1133778
N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115079264
3-(4,4-dimethylpentyl)-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 59395695
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
CID 43466307
N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylacetamide
CID 50755617
3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine
CID 42691823
4-fluoro-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 50755693
3-(3-methylphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2239223
N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3,5-triazin-2-amine
CID 91773380
3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-oxadiazole
CID 23205015

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline?
The IUPAC name of N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline (CID 1133730) is N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline.
What is the SMILES notation for N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline?
The canonical SMILES for N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline is Cc1cccc(-c2nc(CCNc3ccccc3)no2)c1.
What is the InChIKey of N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline?
The InChIKey is LONDEQBYEMCFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-13-6-5-7-14(12-13)17-19-16(20-21-17)10-11-18-15-8-3-2-4-9-15/h2-9,12,18H,10-11H2,1H3.
What are the key properties of N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline?
N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline has a molecular weight of 279.34 g/mol, XLogP of 3.70, 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-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline is sourced from PubChem (CID 1133730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).