1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine

C14H19N3O — CID 62901288

IUPAC1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
SMILESCNC(C)c1nc(Cc2ccc(C)c(C)c2)no1
InChIInChI=1S/C14H19N3O/c1-9-5-6-12(7-10(9)2)8-13-16-14(18-17-13)11(3)15-4/h5-7,11,15H,8H2,1-4H3
InChIKeyDDIDYISBEIJSSL-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.56
Rot. Bonds4

About 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine

1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine (PubChem CID 62901288) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
PubChem CID62901288
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
SMILESCNC(C)c1nc(Cc2ccc(C)c(C)c2)no1
InChIInChI=1S/C14H19N3O/c1-9-5-6-12(7-10(9)2)8-13-16-14(18-17-13)11(3)15-4/h5-7,11,15H,8H2,1-4H3
InChIKeyDDIDYISBEIJSSL-UHFFFAOYSA-N
XLogP2.56
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine?
The IUPAC name of 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine (CID 62901288) is 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine.
What is the SMILES notation for 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine?
The canonical SMILES for 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine is CNC(C)c1nc(Cc2ccc(C)c(C)c2)no1.
What is the InChIKey of 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine?
The InChIKey is DDIDYISBEIJSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-9-5-6-12(7-10(9)2)8-13-16-14(18-17-13)11(3)15-4/h5-7,11,15H,8H2,1-4H3.
What are the key properties of 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine?
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine has a molecular weight of 245.33 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine is sourced from PubChem (CID 62901288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).