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

C16H23N3O — CID 63352547

IUPAC3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCNC(C)C(C)c1nc(Cc2ccc(C)c(C)c2)no1
InChIInChI=1S/C16H23N3O/c1-10-6-7-14(8-11(10)2)9-15-18-16(20-19-15)12(3)13(4)17-5/h6-8,12-13,17H,9H2,1-5H3
InChIKeyYMTIWGFEOHGSKP-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.99
Rot. Bonds5

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

3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (PubChem CID 63352547) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.

Molecular Properties

Compound Name3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
PubChem CID63352547
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
SMILESCNC(C)C(C)c1nc(Cc2ccc(C)c(C)c2)no1
InChIInChI=1S/C16H23N3O/c1-10-6-7-14(8-11(10)2)9-15-18-16(20-19-15)12(3)13(4)17-5/h6-8,12-13,17H,9H2,1-5H3
InChIKeyYMTIWGFEOHGSKP-UHFFFAOYSA-N
XLogP2.99
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 62901288
N-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352252
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 55133173
(1R)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 94893179
(1S)-1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904134
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540137
3-[3-[(3,5-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63350013
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-1-amine
CID 62901123
3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 63351206
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62901112
3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 63347742
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-ethylbutan-2-amine
CID 63347609

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The IUPAC name of 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine (CID 63352547) is 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine.
What is the SMILES notation for 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The canonical SMILES for 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is CNC(C)C(C)c1nc(Cc2ccc(C)c(C)c2)no1.
What is the InChIKey of 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
The InChIKey is YMTIWGFEOHGSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-10-6-7-14(8-11(10)2)9-15-18-16(20-19-15)12(3)13(4)17-5/h6-8,12-13,17H,9H2,1-5H3.
What are the key properties of 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine?
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine has a molecular weight of 273.38 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine is sourced from PubChem (CID 63352547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).