1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine

C11H15NO2 — CID 68796634

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine
SMILESCC(N)c1cccc2c1OCCCO2
InChIInChI=1S/C11H15NO2/c1-8(12)9-4-2-5-10-11(9)14-7-3-6-13-10/h2,4-5,8H,3,6-7,12H2,1H3
InChIKeyNDOIPEMMAVOAJD-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.87
Rot. Bonds1

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine

1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine (PubChem CID 68796634) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine
PubChem CID68796634
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine
SMILESCC(N)c1cccc2c1OCCCO2
InChIInChI=1S/C11H15NO2/c1-8(12)9-4-2-5-10-11(9)14-7-3-6-13-10/h2,4-5,8H,3,6-7,12H2,1H3
InChIKeyNDOIPEMMAVOAJD-UHFFFAOYSA-N
XLogP1.87
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2,2,2-trifluoroethanamine
CID 165343472
7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117298696
cyclohexyl(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
CID 105079651
(1R)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-fluoroethanamine
CID 130673960
2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile
CID 83684567
(1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine
CID 130684063
2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 82395199
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride
CID 171213621
(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride
CID 171213604
(1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine
CID 131323428
1-[2-(3,4-dihydro-2H-chromen-8-yl)phenyl]ethanamine
CID 114746628
(4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride
CID 171233250

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine (CID 68796634) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine is CC(N)c1cccc2c1OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine?
The InChIKey is NDOIPEMMAVOAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-8(12)9-4-2-5-10-11(9)14-7-3-6-13-10/h2,4-5,8H,3,6-7,12H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine has a molecular weight of 193.25 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine is sourced from PubChem (CID 68796634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).