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

C20H23N3O — CID 110651876

IUPAC4-tert-butyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCc1cccc(-c2nnc(CNc3ccc(C(C)(C)C)cc3)o2)c1
InChIInChI=1S/C20H23N3O/c1-14-6-5-7-15(12-14)19-23-22-18(24-19)13-21-17-10-8-16(9-11-17)20(2,3)4/h5-12,21H,13H2,1-4H3
InChIKeyYPFIVTZEVBSKHW-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.95
Rot. Bonds4

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

4-tert-butyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 110651876) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-tert-butyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-tert-butyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID110651876
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name4-tert-butyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCc1cccc(-c2nnc(CNc3ccc(C(C)(C)C)cc3)o2)c1
InChIInChI=1S/C20H23N3O/c1-14-6-5-7-15(12-14)19-23-22-18(24-19)13-21-17-10-8-16(9-11-17)20(2,3)4/h5-12,21H,13H2,1-4H3
InChIKeyYPFIVTZEVBSKHW-UHFFFAOYSA-N
XLogP4.95
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652825
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethyl)aniline
CID 78795471
2-(4-tert-butylphenyl)-5-[4-(3-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 58003971
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile
CID 110651950
N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 110319435
2-methyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylaniline
CID 110651874
2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole
CID 153436703
methyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 110319437
3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 110334389
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(trifluoromethyl)aniline
CID 78795445
5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651889
3,4-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651721

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 4-tert-butyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 110651876) is 4-tert-butyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 4-tert-butyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 4-tert-butyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is Cc1cccc(-c2nnc(CNc3ccc(C(C)(C)C)cc3)o2)c1.
What is the InChIKey of 4-tert-butyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is YPFIVTZEVBSKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-14-6-5-7-15(12-14)19-23-22-18(24-19)13-21-17-10-8-16(9-11-17)20(2,3)4/h5-12,21H,13H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
4-tert-butyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 321.42 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 110651876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).