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

C16H15N3O2 — CID 115903751

IUPAC2-methyl-6-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]phenol
SMILESCc1cccc(CNc2ccc(-c3nnco3)cc2)c1O
InChIInChI=1S/C16H15N3O2/c1-11-3-2-4-13(15(11)20)9-17-14-7-5-12(6-8-14)16-19-18-10-21-16/h2-8,10,17,20H,9H2,1H3
InChIKeyRAMNKYKKLXHLSL-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.36
Rot. Bonds4

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

2-methyl-6-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]phenol (PubChem CID 115903751) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-methyl-6-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-methyl-6-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]phenol
PubChem CID115903751
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name2-methyl-6-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]phenol
SMILESCc1cccc(CNc2ccc(-c3nnco3)cc2)c1O
InChIInChI=1S/C16H15N3O2/c1-11-3-2-4-13(15(11)20)9-17-14-7-5-12(6-8-14)16-19-18-10-21-16/h2-8,10,17,20H,9H2,1H3
InChIKeyRAMNKYKKLXHLSL-UHFFFAOYSA-N
XLogP3.36
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]phenol?
The IUPAC name of 2-methyl-6-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]phenol (CID 115903751) is 2-methyl-6-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]phenol.
What is the SMILES notation for 2-methyl-6-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]phenol?
The canonical SMILES for 2-methyl-6-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]phenol is Cc1cccc(CNc2ccc(-c3nnco3)cc2)c1O.
What is the InChIKey of 2-methyl-6-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]phenol?
The InChIKey is RAMNKYKKLXHLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-3-2-4-13(15(11)20)9-17-14-7-5-12(6-8-14)16-19-18-10-21-16/h2-8,10,17,20H,9H2,1H3.
What are the key properties of 2-methyl-6-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]phenol?
2-methyl-6-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]phenol has a molecular weight of 281.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[4-(1,3,4-oxadiazol-2-yl)anilino]methyl]phenol is sourced from PubChem (CID 115903751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).