2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydroisoindol-4-amine

C16H16N2O2 — CID 43370137

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydroisoindol-4-amine
SMILESNc1cccc2c1CN(c1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C16H16N2O2/c17-14-3-1-2-11-9-18(10-13(11)14)12-4-5-15-16(8-12)20-7-6-19-15/h1-5,8H,6-7,9-10,17H2
InChIKeyKTKBZGPVUQQKML-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.56
Rot. Bonds1

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydroisoindol-4-amine

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydroisoindol-4-amine (PubChem CID 43370137) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydroisoindol-4-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydroisoindol-4-amine
PubChem CID43370137
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydroisoindol-4-amine
SMILESNc1cccc2c1CN(c1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C16H16N2O2/c17-14-3-1-2-11-9-18(10-13(11)14)12-4-5-15-16(8-12)20-7-6-19-15/h1-5,8H,6-7,9-10,17H2
InChIKeyKTKBZGPVUQQKML-UHFFFAOYSA-N
XLogP2.56
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydroisoindol-4-amine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydroisoindol-4-amine (CID 43370137) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydroisoindol-4-amine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydroisoindol-4-amine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydroisoindol-4-amine is Nc1cccc2c1CN(c1ccc3c(c1)OCCO3)C2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydroisoindol-4-amine?
The InChIKey is KTKBZGPVUQQKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c17-14-3-1-2-11-9-18(10-13(11)14)12-4-5-15-16(8-12)20-7-6-19-15/h1-5,8H,6-7,9-10,17H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydroisoindol-4-amine?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydroisoindol-4-amine has a molecular weight of 268.32 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydroisoindol-4-amine is sourced from PubChem (CID 43370137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).