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

C14H21NO3S — CID 64653602

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylsulfinylethanamine
SMILESCCCS(=O)CC(N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO3S/c1-2-8-19(16)10-12(15)11-4-5-13-14(9-11)18-7-3-6-17-13/h4-5,9,12H,2-3,6-8,10,15H2,1H3
InChIKeyWVNYNAULGVPLIO-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.01
Rot. Bonds5

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylsulfinylethanamine (PubChem CID 64653602) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylsulfinylethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylsulfinylethanamine
PubChem CID64653602
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylsulfinylethanamine
SMILESCCCS(=O)CC(N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO3S/c1-2-8-19(16)10-12(15)11-4-5-13-14(9-11)18-7-3-6-17-13/h4-5,9,12H,2-3,6-8,10,15H2,1H3
InChIKeyWVNYNAULGVPLIO-UHFFFAOYSA-N
XLogP2.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 64653919
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfinylethanamine
CID 64655817
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
CID 65447814
2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 64653710
(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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pentoxyethanamine
CID 43275048
1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
CID 64653579
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine
CID 116715045
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine
CID 107759555

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylsulfinylethanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylsulfinylethanamine (CID 64653602) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylsulfinylethanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylsulfinylethanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylsulfinylethanamine is CCCS(=O)CC(N)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylsulfinylethanamine?
The InChIKey is WVNYNAULGVPLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-2-8-19(16)10-12(15)11-4-5-13-14(9-11)18-7-3-6-17-13/h4-5,9,12H,2-3,6-8,10,15H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylsulfinylethanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-propylsulfinylethanamine has a molecular weight of 283.39 g/mol, XLogP of 2.01, 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)-2-propylsulfinylethanamine is sourced from PubChem (CID 64653602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).