1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine

C17H21NO2S — CID 81389427

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine
SMILESCC(N[C@@H](C)c1cccs1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H21NO2S/c1-12(18-13(2)17-5-3-10-21-17)14-6-7-15-16(11-14)20-9-4-8-19-15/h3,5-7,10-13,18H,4,8-9H2,1-2H3/t12?,13-/m0/s1
InChIKeyXNBQMPTUHJBSHO-ABLWVSNPSA-N
MW303.43 g/mol
LogP4.32
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine (PubChem CID 81389427) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine
PubChem CID81389427
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine
SMILESCC(N[C@@H](C)c1cccs1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H21NO2S/c1-12(18-13(2)17-5-3-10-21-17)14-6-7-15-16(11-14)20-9-4-8-19-15/h3,5-7,10-13,18H,4,8-9H2,1-2H3/t12?,13-/m0/s1
InChIKeyXNBQMPTUHJBSHO-ABLWVSNPSA-N
XLogP4.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.32
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-thiophen-2-ylethyl)ethanamine
CID 43206020
N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43192192
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine
CID 43535500
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 112831466
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 99785553
(1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
CID 97322864
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine
CID 62197066
(2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol
CID 103922577
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol
CID 103786472
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]thiophene-2-carboxamide
CID 39966973
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242335

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine (CID 81389427) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine is CC(N[C@@H](C)c1cccs1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine?
The InChIKey is XNBQMPTUHJBSHO-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12(18-13(2)17-5-3-10-21-17)14-6-7-15-16(11-14)20-9-4-8-19-15/h3,5-7,10-13,18H,4,8-9H2,1-2H3/t12?,13-/m0/s1.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine has a molecular weight of 303.43 g/mol, XLogP of 4.32, 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-[(1S)-1-thiophen-2-ylethyl]ethanamine is sourced from PubChem (CID 81389427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).