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

C17H21NO3 — CID 43535500

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine
SMILESCC(NC(C)c1ccco1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H21NO3/c1-12(18-13(2)15-5-3-8-19-15)14-6-7-16-17(11-14)21-10-4-9-20-16/h3,5-8,11-13,18H,4,9-10H2,1-2H3
InChIKeyBUNUOFKZEWQIGV-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.85
Rot. Bonds4

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine (PubChem CID 43535500) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine
PubChem CID43535500
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine
SMILESCC(NC(C)c1ccco1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H21NO3/c1-12(18-13(2)15-5-3-8-19-15)14-6-7-16-17(11-14)21-10-4-9-20-16/h3,5-8,11-13,18H,4,9-10H2,1-2H3
InChIKeyBUNUOFKZEWQIGV-UHFFFAOYSA-N
XLogP3.85
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81388204
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine
CID 81389427
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 112831466
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine
CID 62197066
N-[1-(3,5-dimethylphenyl)ethyl]-1-(furan-2-yl)ethanamine
CID 81301586
5-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol
CID 107706935
(2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol
CID 103922577
(1R)-N-[1-(furan-2-yl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81350046
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-thiophen-2-ylethyl)ethanamine
CID 43206020
(1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
CID 97322864
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol
CID 103786472
1-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1R)-1-(furan-2-yl)ethyl]propan-1-amine
CID 81399477

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine (CID 43535500) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine is CC(NC(C)c1ccco1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine?
The InChIKey is BUNUOFKZEWQIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12(18-13(2)15-5-3-8-19-15)14-6-7-16-17(11-14)21-10-4-9-20-16/h3,5-8,11-13,18H,4,9-10H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine has a molecular weight of 287.36 g/mol, XLogP of 3.85, 4 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-[1-(furan-2-yl)ethyl]ethanamine is sourced from PubChem (CID 43535500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).