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

C17H17N3O — CID 62947735

IUPAC2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(Cc2noc(-c3cccc(N)c3C)n2)cc1
InChIInChI=1S/C17H17N3O/c1-11-6-8-13(9-7-11)10-16-19-17(21-20-16)14-4-3-5-15(18)12(14)2/h3-9H,10,18H2,1-2H3
InChIKeyGJEINWHMXQZMET-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.53
Rot. Bonds3

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

2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 62947735) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID62947735
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(Cc2noc(-c3cccc(N)c3C)n2)cc1
InChIInChI=1S/C17H17N3O/c1-11-6-8-13(9-7-11)10-16-19-17(21-20-16)14-4-3-5-15(18)12(14)2/h3-9H,10,18H2,1-2H3
InChIKeyGJEINWHMXQZMET-UHFFFAOYSA-N
XLogP3.53
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.53
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-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62329723
3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 55151915
2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiophen-3-amine
CID 62329730
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152172
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline
CID 43329987
3-chloro-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62330603
2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136712675
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 43152214
2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985852
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330658
4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
CID 99988179
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
CID 81498941

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (CID 62947735) is 2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is Cc1ccc(Cc2noc(-c3cccc(N)c3C)n2)cc1.
What is the InChIKey of 2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is GJEINWHMXQZMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-11-6-8-13(9-7-11)10-16-19-17(21-20-16)14-4-3-5-15(18)12(14)2/h3-9H,10,18H2,1-2H3.
What are the key properties of 2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 279.34 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 62947735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).