2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine

C17H25NO3 — CID 62116838

IUPAC2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
SMILESCCNC(COC1CCC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H25NO3/c1-2-18-15(12-21-14-5-3-6-14)13-7-8-16-17(11-13)20-10-4-9-19-16/h7-8,11,14-15,18H,2-6,9-10,12H2,1H3
InChIKeyFROOGOWUISOWJP-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.07
Rot. Bonds6

About 2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine

2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine (PubChem CID 62116838) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
PubChem CID62116838
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
SMILESCCNC(COC1CCC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H25NO3/c1-2-18-15(12-21-14-5-3-6-14)13-7-8-16-17(11-13)20-10-4-9-19-16/h7-8,11,14-15,18H,2-6,9-10,12H2,1H3
InChIKeyFROOGOWUISOWJP-UHFFFAOYSA-N
XLogP3.07
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-(oxolan-3-yloxy)ethanamine
CID 63558021
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-4-methoxy-3-methylbutan-1-amine
CID 105143343
2-cyclobutyloxy-N-ethyl-1-(4-propylphenyl)ethanamine
CID 62116839
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
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine
CID 103987161
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate
CID 65235132
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
CID 65234367
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanamide
CID 65233622
2-butylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine
CID 64609651
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine
CID 43490459

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine?
The IUPAC name of 2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine (CID 62116838) is 2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine.
What is the SMILES notation for 2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine?
The canonical SMILES for 2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine is CCNC(COC1CCC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine?
The InChIKey is FROOGOWUISOWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-18-15(12-21-14-5-3-6-14)13-7-8-16-17(11-13)20-10-4-9-19-16/h7-8,11,14-15,18H,2-6,9-10,12H2,1H3.
What are the key properties of 2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine?
2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine has a molecular weight of 291.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyloxy-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylethanamine is sourced from PubChem (CID 62116838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).