4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine

C14H18N4O — CID 63689593

IUPAC4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESNc1ccc(NCC2CC3CCC2C3)c2nonc12
InChIInChI=1S/C14H18N4O/c15-11-3-4-12(14-13(11)17-19-18-14)16-7-10-6-8-1-2-9(10)5-8/h3-4,8-10,16H,1-2,5-7,15H2
InChIKeyVGFVLDBTODQTBS-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.65
Rot. Bonds3

About 4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine

4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 63689593) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID63689593
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESNc1ccc(NCC2CC3CCC2C3)c2nonc12
InChIInChI=1S/C14H18N4O/c15-11-3-4-12(14-13(11)17-19-18-14)16-7-10-6-8-1-2-9(10)5-8/h3-4,8-10,16H,1-2,5-7,15H2
InChIKeyVGFVLDBTODQTBS-UHFFFAOYSA-N
XLogP2.65
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
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-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine (CID 63689593) is 4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine is Nc1ccc(NCC2CC3CCC2C3)c2nonc12.
What is the InChIKey of 4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is VGFVLDBTODQTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c15-11-3-4-12(14-13(11)17-19-18-14)16-7-10-6-8-1-2-9(10)5-8/h3-4,8-10,16H,1-2,5-7,15H2.
What are the key properties of 4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 258.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 63689593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).