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

C16H14ClN3O — CID 43152214

IUPAC2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)c(-c2nc(Cc3cccc(Cl)c3)no2)c1
InChIInChI=1S/C16H14ClN3O/c1-10-5-6-14(18)13(7-10)16-19-15(20-21-16)9-11-3-2-4-12(17)8-11/h2-8H,9,18H2,1H3
InChIKeyQHGDNANFDILBBF-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.87
Rot. Bonds3

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

2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline (PubChem CID 43152214) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
PubChem CID43152214
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)c(-c2nc(Cc3cccc(Cl)c3)no2)c1
InChIInChI=1S/C16H14ClN3O/c1-10-5-6-14(18)13(7-10)16-19-15(20-21-16)9-11-3-2-4-12(17)8-11/h2-8H,9,18H2,1H3
InChIKeyQHGDNANFDILBBF-UHFFFAOYSA-N
XLogP3.87
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.87
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-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 43329960
4-methyl-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62553436
3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-ethylthiophen-2-amine
CID 63614342
3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61399115
3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5-dimethylthiophen-2-amine
CID 43329946
2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 60837583
[3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 60893719
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluorophenol
CID 137011336
2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62947735
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline
CID 62073830
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 115411738
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 65133911

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The IUPAC name of 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline (CID 43152214) is 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline.
What is the SMILES notation for 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The canonical SMILES for 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline is Cc1ccc(N)c(-c2nc(Cc3cccc(Cl)c3)no2)c1.
What is the InChIKey of 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The InChIKey is QHGDNANFDILBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-10-5-6-14(18)13(7-10)16-19-15(20-21-16)9-11-3-2-4-12(17)8-11/h2-8H,9,18H2,1H3.
What are the key properties of 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline?
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline has a molecular weight of 299.76 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline is sourced from PubChem (CID 43152214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).