4-[5-[(2,6-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]phenol

C17H17N3O2 — CID 155810761

IUPAC4-[5-[(2,6-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]phenol
SMILESCc1cccc(C)c1NCc1nnc(-c2ccc(O)cc2)o1
InChIInChI=1S/C17H17N3O2/c1-11-4-3-5-12(2)16(11)18-10-15-19-20-17(22-15)13-6-8-14(21)9-7-13/h3-9,18,21H,10H2,1-2H3
InChIKeyMKCUYHVGPGEKMN-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.67
Rot. Bonds4

About 4-[5-[(2,6-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]phenol

4-[5-[(2,6-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]phenol (PubChem CID 155810761) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[5-[(2,6-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]phenol.

Molecular Properties

Compound Name4-[5-[(2,6-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]phenol
PubChem CID155810761
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name4-[5-[(2,6-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]phenol
SMILESCc1cccc(C)c1NCc1nnc(-c2ccc(O)cc2)o1
InChIInChI=1S/C17H17N3O2/c1-11-4-3-5-12(2)16(11)18-10-15-19-20-17(22-15)13-6-8-14(21)9-7-13/h3-9,18,21H,10H2,1-2H3
InChIKeyMKCUYHVGPGEKMN-UHFFFAOYSA-N
XLogP3.67
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-ethyl-6-methylaniline
CID 110652457
4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]phenol;hydrochloride
CID 127026210
2-methyl-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylaniline
CID 110651874
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline
CID 110652972
2,6-difluoro-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652104
3,4-dimethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651721
N-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]phenyl]acetamide
CID 110651765
2-fluoro-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651735
4-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenol
CID 135985215
2-ethyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651725
N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(trifluoromethyl)aniline
CID 110651760
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline
CID 110652448

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,6-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]phenol?
The IUPAC name of 4-[5-[(2,6-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]phenol (CID 155810761) is 4-[5-[(2,6-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]phenol.
What is the SMILES notation for 4-[5-[(2,6-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]phenol?
The canonical SMILES for 4-[5-[(2,6-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]phenol is Cc1cccc(C)c1NCc1nnc(-c2ccc(O)cc2)o1.
What is the InChIKey of 4-[5-[(2,6-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]phenol?
The InChIKey is MKCUYHVGPGEKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-11-4-3-5-12(2)16(11)18-10-15-19-20-17(22-15)13-6-8-14(21)9-7-13/h3-9,18,21H,10H2,1-2H3.
What are the key properties of 4-[5-[(2,6-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]phenol?
4-[5-[(2,6-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]phenol has a molecular weight of 295.34 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,6-dimethylanilino)methyl]-1,3,4-oxadiazol-2-yl]phenol is sourced from PubChem (CID 155810761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).