1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine

C17H25NO3 — CID 103987161

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine
SMILESCCNC(CC1CCOC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H25NO3/c1-2-18-15(10-13-6-9-19-12-13)14-4-5-16-17(11-14)21-8-3-7-20-16/h4-5,11,13,15,18H,2-3,6-10,12H2,1H3
InChIKeyUBFWZBWBEXHGNA-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.93
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine (PubChem CID 103987161) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine
PubChem CID103987161
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine
SMILESCCNC(CC1CCOC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H25NO3/c1-2-18-15(10-13-6-9-19-12-13)14-4-5-16-17(11-14)21-8-3-7-20-16/h4-5,11,13,15,18H,2-3,6-10,12H2,1H3
InChIKeyUBFWZBWBEXHGNA-UHFFFAOYSA-N
XLogP2.93
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine with MolForge

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-3-yl)ethyl]hydrazine
CID 105266193
1-(4-chlorophenyl)-N-ethyl-2-(oxolan-3-yl)ethanamine
CID 103987271
N-ethyl-1-naphthalen-2-yl-2-(oxolan-3-yl)ethanamine
CID 103987345
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 104538043
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-(oxolan-3-yloxy)ethanamine
CID 63558021
2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
CID 62116838
N-ethyl-2-(oxolan-3-yl)-1-(4-propoxyphenyl)ethanamine
CID 103987406
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
N-ethyl-2-(oxolan-3-yl)-1-pyridin-3-ylethanamine
CID 103987178
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
CID 65234367
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethoxy-N-ethylpropan-1-amine
CID 105143404
N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 43489563

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine (CID 103987161) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine is CCNC(CC1CCOC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine?
The InChIKey is UBFWZBWBEXHGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-18-15(10-13-6-9-19-12-13)14-4-5-16-17(11-14)21-8-3-7-20-16/h4-5,11,13,15,18H,2-3,6-10,12H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine has a molecular weight of 291.39 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 103987161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).