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

C15H21N3O — CID 62538490

IUPACN-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
SMILESCc1ccc(Cc2nc(CNC(C)C)no2)cc1C
InChIInChI=1S/C15H21N3O/c1-10(2)16-9-14-17-15(19-18-14)8-13-6-5-11(3)12(4)7-13/h5-7,10,16H,8-9H2,1-4H3
InChIKeyHWYJZBXVYGBART-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.78
Rot. Bonds5

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

N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine (PubChem CID 62538490) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
PubChem CID62538490
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC NameN-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
SMILESCc1ccc(Cc2nc(CNC(C)C)no2)cc1C
InChIInChI=1S/C15H21N3O/c1-10(2)16-9-14-17-15(19-18-14)8-13-6-5-11(3)12(4)7-13/h5-7,10,16H,8-9H2,1-4H3
InChIKeyHWYJZBXVYGBART-UHFFFAOYSA-N
XLogP2.78
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62538489
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62901112
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 62901278
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 62901288
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 55202789
3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole
CID 103095583
N-[2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 62900939
5-[(3,4-dimethylphenyl)methyl]-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63222044
N-[[5-(3-phenylpropyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62342168
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63352547
N-[[5-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62343759
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 63349395

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine (CID 62538490) is N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine is Cc1ccc(Cc2nc(CNC(C)C)no2)cc1C.
What is the InChIKey of N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
The InChIKey is HWYJZBXVYGBART-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-10(2)16-9-14-17-15(19-18-14)8-13-6-5-11(3)12(4)7-13/h5-7,10,16H,8-9H2,1-4H3.
What are the key properties of N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine?
N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine has a molecular weight of 259.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 62538490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).