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

C17H17N3O — CID 43678196

IUPAC2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(4-methylphenyl)methyl]aniline
SMILESCc1ccc(CNc2ccccc2-c2nc(C)no2)cc1
InChIInChI=1S/C17H17N3O/c1-12-7-9-14(10-8-12)11-18-16-6-4-3-5-15(16)17-19-13(2)20-21-17/h3-10,18H,11H2,1-2H3
InChIKeyIKPZRPINSMRROC-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.97
Rot. Bonds4

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

2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(4-methylphenyl)methyl]aniline (PubChem CID 43678196) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(4-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(4-methylphenyl)methyl]aniline
PubChem CID43678196
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(4-methylphenyl)methyl]aniline
SMILESCc1ccc(CNc2ccccc2-c2nc(C)no2)cc1
InChIInChI=1S/C17H17N3O/c1-12-7-9-14(10-8-12)11-18-16-6-4-3-5-15(16)17-19-13(2)20-21-17/h3-10,18H,11H2,1-2H3
InChIKeyIKPZRPINSMRROC-UHFFFAOYSA-N
XLogP3.97
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(4-methylphenyl)methyl]aniline?
The IUPAC name of 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(4-methylphenyl)methyl]aniline (CID 43678196) is 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(4-methylphenyl)methyl]aniline.
What is the SMILES notation for 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(4-methylphenyl)methyl]aniline?
The canonical SMILES for 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(4-methylphenyl)methyl]aniline is Cc1ccc(CNc2ccccc2-c2nc(C)no2)cc1.
What is the InChIKey of 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(4-methylphenyl)methyl]aniline?
The InChIKey is IKPZRPINSMRROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-12-7-9-14(10-8-12)11-18-16-6-4-3-5-15(16)17-19-13(2)20-21-17/h3-10,18H,11H2,1-2H3.
What are the key properties of 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(4-methylphenyl)methyl]aniline?
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(4-methylphenyl)methyl]aniline has a molecular weight of 279.34 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(4-methylphenyl)methyl]aniline is sourced from PubChem (CID 43678196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).