N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine

C14H19NO4S — CID 81038606

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine
SMILESO=S1(=O)CCCC1CNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO4S/c16-20(17)7-1-2-12(20)10-15-9-11-3-4-13-14(8-11)19-6-5-18-13/h3-4,8,12,15H,1-2,5-7,9-10H2
InChIKeyRUIUBXUWJQMOAQ-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.12
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine (PubChem CID 81038606) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine
PubChem CID81038606
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine
SMILESO=S1(=O)CCCC1CNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO4S/c16-20(17)7-1-2-12(20)10-15-9-11-3-4-13-14(8-11)19-6-5-18-13/h3-4,8,12,15H,1-2,5-7,9-10H2
InChIKeyRUIUBXUWJQMOAQ-UHFFFAOYSA-N
XLogP1.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine with MolForge

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Related Compounds

1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
4-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-2,6-difluorophenol
CID 81039047
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(oxan-3-yl)methanamine
CID 54906782
3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclobutan-1-amine
CID 115214038
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115262976
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde
CID 115222892
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine
CID 163890520
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
CID 115225690
4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile
CID 28643577
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclohexanamine;ethane
CID 142837750
1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine
CID 113356263

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine (CID 81038606) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine is O=S1(=O)CCCC1CNCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine?
The InChIKey is RUIUBXUWJQMOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c16-20(17)7-1-2-12(20)10-15-9-11-3-4-13-14(8-11)19-6-5-18-13/h3-4,8,12,15H,1-2,5-7,9-10H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine has a molecular weight of 297.38 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(1,1-dioxothiolan-2-yl)methanamine is sourced from PubChem (CID 81038606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).