3-amino-2-(2-azabicyclo[2.2.1]heptan-2-yl)benzamide

C13H17N3O — CID 112578514

IUPAC3-amino-2-(2-azabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESNC(=O)c1cccc(N)c1N1CC2CCC1C2
InChIInChI=1S/C13H17N3O/c14-11-3-1-2-10(13(15)17)12(11)16-7-8-4-5-9(16)6-8/h1-3,8-9H,4-7,14H2,(H2,15,17)
InChIKeyWJVKHAPELJTROF-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.36
Rot. Bonds2

About 3-amino-2-(2-azabicyclo[2.2.1]heptan-2-yl)benzamide

3-amino-2-(2-azabicyclo[2.2.1]heptan-2-yl)benzamide (PubChem CID 112578514) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-amino-2-(2-azabicyclo[2.2.1]heptan-2-yl)benzamide.

Molecular Properties

Compound Name3-amino-2-(2-azabicyclo[2.2.1]heptan-2-yl)benzamide
PubChem CID112578514
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-amino-2-(2-azabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESNC(=O)c1cccc(N)c1N1CC2CCC1C2
InChIInChI=1S/C13H17N3O/c14-11-3-1-2-10(13(15)17)12(11)16-7-8-4-5-9(16)6-8/h1-3,8-9H,4-7,14H2,(H2,15,17)
InChIKeyWJVKHAPELJTROF-UHFFFAOYSA-N
XLogP1.36
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-azabicyclo[2.2.1]heptan-2-yl)benzamide?
The IUPAC name of 3-amino-2-(2-azabicyclo[2.2.1]heptan-2-yl)benzamide (CID 112578514) is 3-amino-2-(2-azabicyclo[2.2.1]heptan-2-yl)benzamide.
What is the SMILES notation for 3-amino-2-(2-azabicyclo[2.2.1]heptan-2-yl)benzamide?
The canonical SMILES for 3-amino-2-(2-azabicyclo[2.2.1]heptan-2-yl)benzamide is NC(=O)c1cccc(N)c1N1CC2CCC1C2.
What is the InChIKey of 3-amino-2-(2-azabicyclo[2.2.1]heptan-2-yl)benzamide?
The InChIKey is WJVKHAPELJTROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c14-11-3-1-2-10(13(15)17)12(11)16-7-8-4-5-9(16)6-8/h1-3,8-9H,4-7,14H2,(H2,15,17).
What are the key properties of 3-amino-2-(2-azabicyclo[2.2.1]heptan-2-yl)benzamide?
3-amino-2-(2-azabicyclo[2.2.1]heptan-2-yl)benzamide has a molecular weight of 231.30 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-azabicyclo[2.2.1]heptan-2-yl)benzamide is sourced from PubChem (CID 112578514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).