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

C25H25N3O2 — CID 19330487

IUPAC2-methyl-3-[5-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1c(N)cccc1-c1noc(-c2cccc(COc3ccc(C(C)C)cc3)c2)n1
InChIInChI=1S/C25H25N3O2/c1-16(2)19-10-12-21(13-11-19)29-15-18-6-4-7-20(14-18)25-27-24(28-30-25)22-8-5-9-23(26)17(22)3/h4-14,16H,15,26H2,1-3H3
InChIKeyHAAHQTZZPIVDFS-UHFFFAOYSA-N
MW399.49 g/mol
LogP6.00
Rot. Bonds6

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

2-methyl-3-[5-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 19330487) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-methyl-3-[5-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name2-methyl-3-[5-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]aniline
PubChem CID19330487
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name2-methyl-3-[5-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1c(N)cccc1-c1noc(-c2cccc(COc3ccc(C(C)C)cc3)c2)n1
InChIInChI=1S/C25H25N3O2/c1-16(2)19-10-12-21(13-11-19)29-15-18-6-4-7-20(14-18)25-27-24(28-30-25)22-8-5-9-23(26)17(22)3/h4-14,16H,15,26H2,1-3H3
InChIKeyHAAHQTZZPIVDFS-UHFFFAOYSA-N
XLogP6.00
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 19330506
2-methyl-3-[5-[3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 19330608
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330658
3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 23008157
2-methyl-3-[5-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 19330453
5-phenyl-3-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 42692252
3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 46044104
3-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330739
5-[3-[(4-chloro-2-methylphenoxy)methyl]phenyl]-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 19326649
4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline
CID 61035214
3-(3-methoxyphenyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 6461904
3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330655

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 2-methyl-3-[5-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]aniline (CID 19330487) is 2-methyl-3-[5-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 2-methyl-3-[5-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 2-methyl-3-[5-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]aniline is Cc1c(N)cccc1-c1noc(-c2cccc(COc3ccc(C(C)C)cc3)c2)n1.
What is the InChIKey of 2-methyl-3-[5-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is HAAHQTZZPIVDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-16(2)19-10-12-21(13-11-19)29-15-18-6-4-7-20(14-18)25-27-24(28-30-25)22-8-5-9-23(26)17(22)3/h4-14,16H,15,26H2,1-3H3.
What are the key properties of 2-methyl-3-[5-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]aniline?
2-methyl-3-[5-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 399.49 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 19330487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).