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

C17H25NO3 — CID 104538043

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
SMILESCC(NCCC1CCOC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H25NO3/c1-13(18-7-5-14-6-10-19-12-14)15-3-4-16-17(11-15)21-9-2-8-20-16/h3-4,11,13-14,18H,2,5-10,12H2,1H3
InChIKeyPKGKVONOKBMXDD-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.93
Rot. Bonds5

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine (PubChem CID 104538043) 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-[2-(oxolan-3-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
PubChem CID104538043
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
SMILESCC(NCCC1CCOC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H25NO3/c1-13(18-7-5-14-6-10-19-12-14)15-3-4-16-17(11-15)21-9-2-8-20-16/h3-4,11,13-14,18H,2,5-10,12H2,1H3
InChIKeyPKGKVONOKBMXDD-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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 103878969
N-(2-cyclopentylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 60920129
1-(3,4-dimethylphenyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 113424522
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2-(oxolan-3-yl)ethanamine
CID 103987161
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine
CID 43609831
1-[4-methoxy-3-(methoxymethyl)phenyl]-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 104537926
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(3-methylcyclopentyl)methyl]ethanamine
CID 107412072
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107165903
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile
CID 62647965
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine
CID 113348615
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115894463
1-(5-fluoro-3-pyridinyl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 113424527

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine (CID 104538043) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine is CC(NCCC1CCOC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine?
The InChIKey is PKGKVONOKBMXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13(18-7-5-14-6-10-19-12-14)15-3-4-16-17(11-15)21-9-2-8-20-16/h3-4,11,13-14,18H,2,5-10,12H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]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-[2-(oxolan-3-yl)ethyl]ethanamine is sourced from PubChem (CID 104538043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).