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

C16H19N3O — CID 79216806

IUPAC4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine
SMILESCc1cc(C)cc(Cc2noc(C3C=CC(N)C3)n2)c1
InChIInChI=1S/C16H19N3O/c1-10-5-11(2)7-12(6-10)8-15-18-16(20-19-15)13-3-4-14(17)9-13/h3-7,13-14H,8-9,17H2,1-2H3
InChIKeyRHGTVLKMBHJGEQ-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.65
Rot. Bonds3

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

4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine (PubChem CID 79216806) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine.

Molecular Properties

Compound Name4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine
PubChem CID79216806
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine
SMILESCc1cc(C)cc(Cc2noc(C3C=CC(N)C3)n2)c1
InChIInChI=1S/C16H19N3O/c1-10-5-11(2)7-12(6-10)8-15-18-16(20-19-15)13-3-4-14(17)9-13/h3-7,13-14H,8-9,17H2,1-2H3
InChIKeyRHGTVLKMBHJGEQ-UHFFFAOYSA-N
XLogP2.65
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine?
The IUPAC name of 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine (CID 79216806) is 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine.
What is the SMILES notation for 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine?
The canonical SMILES for 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine is Cc1cc(C)cc(Cc2noc(C3C=CC(N)C3)n2)c1.
What is the InChIKey of 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine?
The InChIKey is RHGTVLKMBHJGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-10-5-11(2)7-12(6-10)8-15-18-16(20-19-15)13-3-4-14(17)9-13/h3-7,13-14H,8-9,17H2,1-2H3.
What are the key properties of 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine?
4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine has a molecular weight of 269.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopent-2-en-1-amine is sourced from PubChem (CID 79216806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).