2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepane

C15H21NO2 — CID 23618084

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepane
SMILESc1ccc2c(c1)OCC(CC1CCCCCN1)O2
InChIInChI=1S/C15H21NO2/c1-2-6-12(16-9-5-1)10-13-11-17-14-7-3-4-8-15(14)18-13/h3-4,7-8,12-13,16H,1-2,5-6,9-11H2
InChIKeyFALQEJUTILDMHJ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.75
Rot. Bonds2

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

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepane (PubChem CID 23618084) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepane.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepane
PubChem CID23618084
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepane
SMILESc1ccc2c(c1)OCC(CC1CCCCCN1)O2
InChIInChI=1S/C15H21NO2/c1-2-6-12(16-9-5-1)10-13-11-17-14-7-3-4-8-15(14)18-13/h3-4,7-8,12-13,16H,1-2,5-6,9-11H2
InChIKeyFALQEJUTILDMHJ-UHFFFAOYSA-N
XLogP2.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106613861
(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-2-carboxamide;hydrochloride
CID 119679860
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
2-(oxiran-2-ylmethyl)piperidine
CID 175333700
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine
CID 91314133
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
1-cyclohexyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)ethanamine
CID 43769170
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpiperidin-4-amine
CID 43607109
1-(azepan-2-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)propan-2-amine
CID 79539978

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepane?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepane (CID 23618084) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepane.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepane?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepane is c1ccc2c(c1)OCC(CC1CCCCCN1)O2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepane?
The InChIKey is FALQEJUTILDMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-6-12(16-9-5-1)10-13-11-17-14-7-3-4-8-15(14)18-13/h3-4,7-8,12-13,16H,1-2,5-6,9-11H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepane?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepane has a molecular weight of 247.34 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)azepane is sourced from PubChem (CID 23618084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).