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

C14H19NO2 — CID 80503800

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
SMILESc1cc2c(cc1C1CCCNCC1)OCCO2
InChIInChI=1S/C14H19NO2/c1-2-11(5-7-15-6-1)12-3-4-13-14(10-12)17-9-8-16-13/h3-4,10-11,15H,1-2,5-9H2
InChIKeyKTBFICBLXNXAAW-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.31
Rot. Bonds1

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

4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane (PubChem CID 80503800) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
PubChem CID80503800
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
SMILESc1cc2c(cc1C1CCCNCC1)OCCO2
InChIInChI=1S/C14H19NO2/c1-2-11(5-7-15-6-1)12-3-4-13-14(10-12)17-9-8-16-13/h3-4,10-11,15H,1-2,5-9H2
InChIKeyKTBFICBLXNXAAW-UHFFFAOYSA-N
XLogP2.31
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane with MolForge

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

Launch Full Analysis

Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)azepane
CID 80503780
3-(1,3-benzodioxol-5-yl)piperidine
CID 66727486
3-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidine
CID 82281355
4-(4-cyclohexylphenyl)azepane
CID 82300190
(4R)-4-(4-fluorophenyl)azepane;5-methoxy-1,3-benzodioxole
CID 143402043
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylcyclohexan-1-amine
CID 82295861
4-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylpiperidine
CID 117365382
(3R)-3-(2,3-dihydro-1-benzofuran-6-yl)pyrrolidine
CID 96748686
4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)piperidine
CID 117470326
2-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
CID 5210314
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine
CID 107172067
4-(3-piperidin-4-ylphenyl)piperidine
CID 91123464

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane (CID 80503800) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane is c1cc2c(cc1C1CCCNCC1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane?
The InChIKey is KTBFICBLXNXAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-11(5-7-15-6-1)12-3-4-13-14(10-12)17-9-8-16-13/h3-4,10-11,15H,1-2,5-9H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane has a molecular weight of 233.31 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane is sourced from PubChem (CID 80503800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).