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

C16H14ClN3O — CID 78829242

IUPAC3-chloro-2-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline
SMILESCc1c(Cl)cccc1NCc1noc(-c2ccccc2)n1
InChIInChI=1S/C16H14ClN3O/c1-11-13(17)8-5-9-14(11)18-10-15-19-16(21-20-15)12-6-3-2-4-7-12/h2-9,18H,10H2,1H3
InChIKeyJJIVGAZDEPANBP-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.31
Rot. Bonds4

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

3-chloro-2-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline (PubChem CID 78829242) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline
PubChem CID78829242
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name3-chloro-2-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline
SMILESCc1c(Cl)cccc1NCc1noc(-c2ccccc2)n1
InChIInChI=1S/C16H14ClN3O/c1-11-13(17)8-5-9-14(11)18-10-15-19-16(21-20-15)12-6-3-2-4-7-12/h2-9,18H,10H2,1H3
InChIKeyJJIVGAZDEPANBP-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 3-chloro-2-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline?
The IUPAC name of 3-chloro-2-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline (CID 78829242) is 3-chloro-2-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-2-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline?
The canonical SMILES for 3-chloro-2-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline is Cc1c(Cl)cccc1NCc1noc(-c2ccccc2)n1.
What is the InChIKey of 3-chloro-2-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline?
The InChIKey is JJIVGAZDEPANBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-11-13(17)8-5-9-14(11)18-10-15-19-16(21-20-15)12-6-3-2-4-7-12/h2-9,18H,10H2,1H3.
What are the key properties of 3-chloro-2-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline?
3-chloro-2-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline 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 3-chloro-2-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]aniline is sourced from PubChem (CID 78829242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).