3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol

C16H23NO4 — CID 103904784

IUPAC3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol
SMILESCC(NCC1(O)CCOC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO4/c1-12(17-10-16(18)5-8-19-11-16)13-3-4-14-15(9-13)21-7-2-6-20-14/h3-4,9,12,17-18H,2,5-8,10-11H2,1H3
InChIKeyYVYPBHISNQIPFZ-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.65
Rot. Bonds4

About 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol

3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol (PubChem CID 103904784) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol
PubChem CID103904784
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol
SMILESCC(NCC1(O)CCOC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO4/c1-12(17-10-16(18)5-8-19-11-16)13-3-4-14-15(9-13)21-7-2-6-20-14/h3-4,9,12,17-18H,2,5-8,10-11H2,1H3
InChIKeyYVYPBHISNQIPFZ-UHFFFAOYSA-N
XLogP1.65
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol with MolForge

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Related Compounds

3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]methyl]oxolan-3-ol
CID 103904838
(3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol
CID 100679283
3-[[1-(3-methylphenyl)ethylamino]methyl]oxolan-3-ol
CID 103904871
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethylcyclopropyl)methyl]ethanamine
CID 103903089
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105415003
3-[(1-thiophen-3-ylethylamino)methyl]oxolan-3-ol
CID 115896443
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol
CID 103779715
3-[[1-(5-fluoro-3-pyridinyl)ethylamino]methyl]oxolan-3-ol
CID 103904763
3-[[1-(2-hydroxyphenyl)ethylamino]methyl]oxolan-3-ol
CID 113383834
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile
CID 62647965
4-[[1-(4-ethylphenyl)ethylamino]methyl]oxan-4-ol
CID 81130776
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol (CID 103904784) is 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol is CC(NCC1(O)CCOC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol?
The InChIKey is YVYPBHISNQIPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(17-10-16(18)5-8-19-11-16)13-3-4-14-15(9-13)21-7-2-6-20-14/h3-4,9,12,17-18H,2,5-8,10-11H2,1H3.
What are the key properties of 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol?
3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol has a molecular weight of 293.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol is sourced from PubChem (CID 103904784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).