5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine

C11H13N3O — CID 45496455

IUPAC5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine
SMILESCc1ccc(Cc2nnc(N)o2)cc1C
InChIInChI=1S/C11H13N3O/c1-7-3-4-9(5-8(7)2)6-10-13-14-11(12)15-10/h3-5H,6H2,1-2H3,(H2,12,14)
InChIKeyBZAJXXDOWLJHGI-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.86
Rot. Bonds2

About 5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine

5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 45496455) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID45496455
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC Name5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine
SMILESCc1ccc(Cc2nnc(N)o2)cc1C
InChIInChI=1S/C11H13N3O/c1-7-3-4-9(5-8(7)2)6-10-13-14-11(12)15-10/h3-5H,6H2,1-2H3,(H2,12,14)
InChIKeyBZAJXXDOWLJHGI-UHFFFAOYSA-N
XLogP1.86
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine (CID 45496455) is 5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine is Cc1ccc(Cc2nnc(N)o2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is BZAJXXDOWLJHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-7-3-4-9(5-8(7)2)6-10-13-14-11(12)15-10/h3-5H,6H2,1-2H3,(H2,12,14).
What are the key properties of 5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine?
5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 203.24 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 45496455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).