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

C15H21N3O — CID 62901278

IUPAC3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nc(Cc2ccc(C)c(C)c2)no1
InChIInChI=1S/C15H21N3O/c1-11-6-7-13(9-12(11)2)10-14-17-15(19-18-14)5-4-8-16-3/h6-7,9,16H,4-5,8,10H2,1-3H3
InChIKeyIHDSWBVYHAWMHM-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.43
Rot. Bonds6

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

3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine (PubChem CID 62901278) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
PubChem CID62901278
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1nc(Cc2ccc(C)c(C)c2)no1
InChIInChI=1S/C15H21N3O/c1-11-6-7-13(9-12(11)2)10-14-17-15(19-18-14)5-4-8-16-3/h6-7,9,16H,4-5,8,10H2,1-3H3
InChIKeyIHDSWBVYHAWMHM-UHFFFAOYSA-N
XLogP2.43
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine
CID 43152030
N-[2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 62900939
4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344782
N-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 55061768
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62901112
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 55202789
3-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine
CID 43152043
N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62538489
N-methyl-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 62694112
3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 43452580
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 62901288
N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62538490

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine (CID 62901278) is 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine is CNCCCc1nc(Cc2ccc(C)c(C)c2)no1.
What is the InChIKey of 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
The InChIKey is IHDSWBVYHAWMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11-6-7-13(9-12(11)2)10-14-17-15(19-18-14)5-4-8-16-3/h6-7,9,16H,4-5,8,10H2,1-3H3.
What are the key properties of 3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine?
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine has a molecular weight of 259.35 g/mol, XLogP of 2.43, 6 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-methylpropan-1-amine is sourced from PubChem (CID 62901278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).