4-[3-(dimethylamino)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-7-amine

C12H17N5O — CID 55160863

IUPAC4-[3-(dimethylamino)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-7-amine
SMILESCN(C)C1CCN(c2ccc(N)c3nonc23)C1
InChIInChI=1S/C12H17N5O/c1-16(2)8-5-6-17(7-8)10-4-3-9(13)11-12(10)15-18-14-11/h3-4,8H,5-7,13H2,1-2H3
InChIKeyNLLWEEGHEKJXBH-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.95
Rot. Bonds2

About 4-[3-(dimethylamino)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-7-amine

4-[3-(dimethylamino)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-7-amine (PubChem CID 55160863) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-[3-(dimethylamino)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound Name4-[3-(dimethylamino)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-7-amine
PubChem CID55160863
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name4-[3-(dimethylamino)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-7-amine
SMILESCN(C)C1CCN(c2ccc(N)c3nonc23)C1
InChIInChI=1S/C12H17N5O/c1-16(2)8-5-6-17(7-8)10-4-3-9(13)11-12(10)15-18-14-11/h3-4,8H,5-7,13H2,1-2H3
InChIKeyNLLWEEGHEKJXBH-UHFFFAOYSA-N
XLogP0.95
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(dimethylamino)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of 4-[3-(dimethylamino)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-7-amine (CID 55160863) is 4-[3-(dimethylamino)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for 4-[3-(dimethylamino)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for 4-[3-(dimethylamino)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-7-amine is CN(C)C1CCN(c2ccc(N)c3nonc23)C1.
What is the InChIKey of 4-[3-(dimethylamino)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-7-amine?
The InChIKey is NLLWEEGHEKJXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-16(2)8-5-6-17(7-8)10-4-3-9(13)11-12(10)15-18-14-11/h3-4,8H,5-7,13H2,1-2H3.
What are the key properties of 4-[3-(dimethylamino)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-7-amine?
4-[3-(dimethylamino)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-7-amine has a molecular weight of 247.30 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 55160863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).