1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine

C16H23NO2S — CID 107165903

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine
SMILESCC(NCC1CCSC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO2S/c1-12(17-10-13-5-8-20-11-13)14-3-4-15-16(9-14)19-7-2-6-18-15/h3-4,9,12-13,17H,2,5-8,10-11H2,1H3
InChIKeyADJYCKAVNCNFPO-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.25
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine (PubChem CID 107165903) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine
PubChem CID107165903
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine
SMILESCC(NCC1CCSC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO2S/c1-12(17-10-13-5-8-20-11-13)14-3-4-15-16(9-14)19-7-2-6-18-15/h3-4,9,12-13,17H,2,5-8,10-11H2,1H3
InChIKeyADJYCKAVNCNFPO-UHFFFAOYSA-N
XLogP3.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.25
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-[(3-methylcyclopentyl)methyl]ethanamine
CID 107412072
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 103778943
6-[1-(thiolan-3-ylmethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 107165855
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 104538043
N-(2-cyclopentylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 60920129
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine
CID 43609831
(1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132275
1-(6-methoxynaphthalen-2-yl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107166080
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile
CID 62647965
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol
CID 103779715

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine (CID 107165903) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine is CC(NCC1CCSC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine?
The InChIKey is ADJYCKAVNCNFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12(17-10-13-5-8-20-11-13)14-3-4-15-16(9-14)19-7-2-6-18-15/h3-4,9,12-13,17H,2,5-8,10-11H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine has a molecular weight of 293.43 g/mol, XLogP of 3.25, 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-(thiolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 107165903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).