4-(3-ethylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-7-amine

C12H16N4O — CID 113416859

IUPAC4-(3-ethylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-7-amine
SMILESCCC1CCN(c2ccc(N)c3nonc23)C1
InChIInChI=1S/C12H16N4O/c1-2-8-5-6-16(7-8)10-4-3-9(13)11-12(10)15-17-14-11/h3-4,8H,2,5-7,13H2,1H3
InChIKeyZTFYRDQZYWKVLX-UHFFFAOYSA-N
MW232.29 g/mol
LogP2.04
Rot. Bonds2

About 4-(3-ethylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-7-amine

4-(3-ethylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-7-amine (PubChem CID 113416859) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 4-(3-ethylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-(3-ethylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-7-amine
PubChem CID113416859
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name4-(3-ethylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-7-amine
SMILESCCC1CCN(c2ccc(N)c3nonc23)C1
InChIInChI=1S/C12H16N4O/c1-2-8-5-6-16(7-8)10-4-3-9(13)11-12(10)15-17-14-11/h3-4,8H,2,5-7,13H2,1H3
InChIKeyZTFYRDQZYWKVLX-UHFFFAOYSA-N
XLogP2.04
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-(3-ethylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-7-amine (CID 113416859) is 4-(3-ethylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-(3-ethylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-(3-ethylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-7-amine is CCC1CCN(c2ccc(N)c3nonc23)C1.
What is the InChIKey of 4-(3-ethylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-7-amine?
The InChIKey is ZTFYRDQZYWKVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-2-8-5-6-16(7-8)10-4-3-9(13)11-12(10)15-17-14-11/h3-4,8H,2,5-7,13H2,1H3.
What are the key properties of 4-(3-ethylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-7-amine?
4-(3-ethylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-7-amine has a molecular weight of 232.29 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpyrrolidin-1-yl)-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 113416859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).