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

C15H11Cl2N3O — CID 112771036

IUPAC3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESClc1ccc(NCc2nc(-c3ccccc3)no2)cc1Cl
InChIInChI=1S/C15H11Cl2N3O/c16-12-7-6-11(8-13(12)17)18-9-14-19-15(20-21-14)10-4-2-1-3-5-10/h1-8,18H,9H2
InChIKeyIUMZKPGXXQPLKG-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.66
Rot. Bonds4

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

3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 112771036) has the molecular formula C15H11Cl2N3O and a molecular weight of 320.18 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID112771036
Molecular FormulaC15H11Cl2N3O
Molecular Weight320.18 g/mol
Exact Mass319.03
IUPAC Name3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESClc1ccc(NCc2nc(-c3ccccc3)no2)cc1Cl
InChIInChI=1S/C15H11Cl2N3O/c16-12-7-6-11(8-13(12)17)18-9-14-19-15(20-21-14)10-4-2-1-3-5-10/h1-8,18H,9H2
InChIKeyIUMZKPGXXQPLKG-UHFFFAOYSA-N
XLogP4.66
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771037
3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 30776452
3-chloro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 60837251
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60671278
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60683326
3-[5-(anilinomethyl)-1,2,4-oxadiazol-3-yl]phenol
CID 103832480
3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 47063641
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-difluoroaniline
CID 51282441
3-[5-[(4-hydroxyanilino)methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 107921255
3-chloro-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 63548246
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(1R)-1-methoxyethyl]aniline
CID 100670031
3-chloro-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 46594402

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 112771036) is 3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline is Clc1ccc(NCc2nc(-c3ccccc3)no2)cc1Cl.
What is the InChIKey of 3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is IUMZKPGXXQPLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O/c16-12-7-6-11(8-13(12)17)18-9-14-19-15(20-21-14)10-4-2-1-3-5-10/h1-8,18H,9H2.
What are the key properties of 3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 320.18 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 112771036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).