2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine

C15H23NO3S — CID 64653919

IUPAC2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
SMILESCCCCS(=O)CC(N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H23NO3S/c1-2-3-9-20(17)11-13(16)12-5-6-14-15(10-12)19-8-4-7-18-14/h5-6,10,13H,2-4,7-9,11,16H2,1H3
InChIKeyDUFKNFUDANPSGB-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.40
Rot. Bonds6

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

2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine (PubChem CID 64653919) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine.

Molecular Properties

Compound Name2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
PubChem CID64653919
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
SMILESCCCCS(=O)CC(N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H23NO3S/c1-2-3-9-20(17)11-13(16)12-5-6-14-15(10-12)19-8-4-7-18-14/h5-6,10,13H,2-4,7-9,11,16H2,1H3
InChIKeyDUFKNFUDANPSGB-UHFFFAOYSA-N
XLogP2.40
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylsulfinylethanamine
CID 64653602
2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 64653710
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
CID 65447814
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfinylethanamine
CID 64655817
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pentoxyethanamine
CID 43275048
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine
CID 43197406
1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine
CID 107758959
1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
CID 64653579
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine
CID 116715045

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine?
The IUPAC name of 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine (CID 64653919) is 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine.
What is the SMILES notation for 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine?
The canonical SMILES for 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine is CCCCS(=O)CC(N)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine?
The InChIKey is DUFKNFUDANPSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-2-3-9-20(17)11-13(16)12-5-6-14-15(10-12)19-8-4-7-18-14/h5-6,10,13H,2-4,7-9,11,16H2,1H3.
What are the key properties of 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine?
2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine has a molecular weight of 297.42 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine is sourced from PubChem (CID 64653919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).