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

C15H13N3O — CID 752352

IUPACN-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESc1ccc(NCc2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C15H13N3O/c1-3-7-12(8-4-1)15-17-14(19-18-15)11-16-13-9-5-2-6-10-13/h1-10,16H,11H2
InChIKeyKVZIUGGVUJTACY-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.35
Rot. Bonds4

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

N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 752352) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound NameN-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID752352
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC NameN-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESc1ccc(NCc2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C15H13N3O/c1-3-7-12(8-4-1)15-17-14(19-18-15)11-16-13-9-5-2-6-10-13/h1-10,16H,11H2
InChIKeyKVZIUGGVUJTACY-UHFFFAOYSA-N
XLogP3.35
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50994137
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
CID 22493359
1-(3-Phenyl-1,2,4-oxadiazol-5-yl)methanamine
CID 4894507
N-{[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-phenylamine
CID 752359
1-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenylpiperazine
CID 1256107
N-(4-fluorophenyl)-N'-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}urea
CID 6459544
1-{[3-(2-Fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-methylphenyl)piperazine
CID 16190640
2-(3-acetamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 44275012
N-(3-fluorophenyl)-3-phenyl-1,2,4-oxadiazol-5-amine
CID 45106971
N-(4-fluorophenyl)-3-phenyl-1,2,4-oxadiazol-5-amine
CID 53299044
N-(2-aminophenyl)-4-[[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzamide
CID 118735146
N-(2-aminophenyl)-4-[[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]benzamide
CID 118735147

Frequently Asked Questions

What is the IUPAC name of N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 752352) is N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline is c1ccc(NCc2nc(-c3ccccc3)no2)cc1.
What is the InChIKey of N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is KVZIUGGVUJTACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-3-7-12(8-4-1)15-17-14(19-18-15)11-16-13-9-5-2-6-10-13/h1-10,16H,11H2.
What are the key properties of N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 251.29 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 752352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).