3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C9H11NO2 — CID 2775654

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C9H11NO2/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6H,1,4-5,10H2
InChIKeyFVLCICVRAPEYNX-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.43
Rot. Bonds

About 3,4-dihydro-2H-1,5-benzodioxepin-7-amine

3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 2775654) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID2775654
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C9H11NO2/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6H,1,4-5,10H2
InChIKeyFVLCICVRAPEYNX-UHFFFAOYSA-N
XLogP1.43
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-dihydro-2H-1,5-benzodioxepin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 2775654) is 3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-amine is Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is FVLCICVRAPEYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6H,1,4-5,10H2.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 165.19 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 2775654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).