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

C16H14ClN3O — CID 42691773

IUPACN-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylaniline
SMILESCc1ccc(NCc2noc(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C16H14ClN3O/c1-11-6-8-12(9-7-11)18-10-15-19-16(21-20-15)13-4-2-3-5-14(13)17/h2-9,18H,10H2,1H3
InChIKeyIVVZXOOPMNCQMM-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.31
Rot. Bonds4

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

N-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylaniline (PubChem CID 42691773) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylaniline
PubChem CID42691773
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC NameN-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylaniline
SMILESCc1ccc(NCc2noc(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C16H14ClN3O/c1-11-6-8-12(9-7-11)18-10-15-19-16(21-20-15)13-4-2-3-5-14(13)17/h2-9,18H,10H2,1H3
InChIKeyIVVZXOOPMNCQMM-UHFFFAOYSA-N
XLogP4.31
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylaniline?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylaniline (CID 42691773) is N-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylaniline.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylaniline?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylaniline is Cc1ccc(NCc2noc(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylaniline?
The InChIKey is IVVZXOOPMNCQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-11-6-8-12(9-7-11)18-10-15-19-16(21-20-15)13-4-2-3-5-14(13)17/h2-9,18H,10H2,1H3.
What are the key properties of N-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylaniline?
N-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylaniline has a molecular weight of 299.76 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylaniline is sourced from PubChem (CID 42691773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).