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

C15H21N3O — CID 55133173

IUPAC1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCc1ccc(Cc2noc(C(N)C(C)C)n2)cc1C
InChIInChI=1S/C15H21N3O/c1-9(2)14(16)15-17-13(18-19-15)8-12-6-5-10(3)11(4)7-12/h5-7,9,14H,8,16H2,1-4H3
InChIKeyPGJKPTWNCGCVFS-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.93
Rot. Bonds4

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

1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (PubChem CID 55133173) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
PubChem CID55133173
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCc1ccc(Cc2noc(C(N)C(C)C)n2)cc1C
InChIInChI=1S/C15H21N3O/c1-9(2)14(16)15-17-13(18-19-15)8-12-6-5-10(3)11(4)7-12/h5-7,9,14H,8,16H2,1-4H3
InChIKeyPGJKPTWNCGCVFS-UHFFFAOYSA-N
XLogP2.93
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 62901288
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 80540137
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63352547
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-1-amine
CID 62901123
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 61375320
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62901112
(1S,2R)-1-amino-1-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 104965432
(1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 11792909
(1R)-1-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 103822484
(1S)-2-methyl-1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 113310656

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The IUPAC name of 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (CID 55133173) is 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The canonical SMILES for 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is Cc1ccc(Cc2noc(C(N)C(C)C)n2)cc1C.
What is the InChIKey of 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The InChIKey is PGJKPTWNCGCVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-9(2)14(16)15-17-13(18-19-15)8-12-6-5-10(3)11(4)7-12/h5-7,9,14H,8,16H2,1-4H3.
What are the key properties of 1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine has a molecular weight of 259.35 g/mol, XLogP of 2.93, 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]-2-methylpropan-1-amine is sourced from PubChem (CID 55133173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).