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

C17H17N3O — CID 63654384

IUPAC4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccccc1Cc1noc(-c2cc(N)ccc2C)n1
InChIInChI=1S/C17H17N3O/c1-11-5-3-4-6-13(11)9-16-19-17(21-20-16)15-10-14(18)8-7-12(15)2/h3-8,10H,9,18H2,1-2H3
InChIKeyMAVDDTXPNHDRNN-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.53
Rot. Bonds3

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

4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 63654384) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID63654384
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccccc1Cc1noc(-c2cc(N)ccc2C)n1
InChIInChI=1S/C17H17N3O/c1-11-5-3-4-6-13(11)9-16-19-17(21-20-16)15-10-14(18)8-7-12(15)2/h3-8,10H,9,18H2,1-2H3
InChIKeyMAVDDTXPNHDRNN-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

5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811636
4-methyl-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63654035
4-methyl-3-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63652464
4-methyl-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65144041
3-ethyl-5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91906883
2-methyl-5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 63846134
4-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 63654204
2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 104742960
4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-chloroaniline
CID 62828456
5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
CID 62596855
3-fluoro-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136789900
N-methyl-2-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 25220757

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (CID 63654384) is 4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is Cc1ccccc1Cc1noc(-c2cc(N)ccc2C)n1.
What is the InChIKey of 4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is MAVDDTXPNHDRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-11-5-3-4-6-13(11)9-16-19-17(21-20-16)15-10-14(18)8-7-12(15)2/h3-8,10H,9,18H2,1-2H3.
What are the key properties of 4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
4-methyl-3-[3-[(2-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 4-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 63654384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).