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

C15H12ClN3O — CID 19542259

IUPAC4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline
SMILESNc1ccc(-c2nnc(Cc3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C15H12ClN3O/c16-12-3-1-2-10(8-12)9-14-18-19-15(20-14)11-4-6-13(17)7-5-11/h1-8H,9,17H2
InChIKeyKGOCCIVWHQTYAI-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.56
Rot. Bonds3

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

4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 19542259) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound Name4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline
PubChem CID19542259
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline
SMILESNc1ccc(-c2nnc(Cc3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C15H12ClN3O/c16-12-3-1-2-10(8-12)9-14-18-19-15(20-14)11-4-6-13(17)7-5-11/h1-8H,9,17H2
InChIKeyKGOCCIVWHQTYAI-UHFFFAOYSA-N
XLogP3.56
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole
CID 62503900
2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55083746
2-[[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 9258221
2-[(3-chlorophenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole
CID 4777569
5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-amine
CID 66629043
1-[(3-chlorophenyl)methyl]-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]urea
CID 110615846
N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 55083744
3-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline
CID 22060846
2-benzyl-5-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 141083060
2-(2-chloroethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole
CID 39347320
N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62505322
4-[[5-[(4-aminophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 95909479

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of 4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline (CID 19542259) is 4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for 4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for 4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline is Nc1ccc(-c2nnc(Cc3cccc(Cl)c3)o2)cc1.
What is the InChIKey of 4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is KGOCCIVWHQTYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c16-12-3-1-2-10(8-12)9-14-18-19-15(20-14)11-4-6-13(17)7-5-11/h1-8H,9,17H2.
What are the key properties of 4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline?
4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 285.73 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 19542259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).