N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine

C14H21NO4S — CID 79552048

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(C)(CNCc1cccc2c1OCCO2)S(C)(=O)=O
InChIInChI=1S/C14H21NO4S/c1-14(2,20(3,16)17)10-15-9-11-5-4-6-12-13(11)19-8-7-18-12/h4-6,15H,7-10H2,1-3H3
InChIKeyNVEACWMBLLORBY-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.37
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 79552048) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID79552048
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCC(C)(CNCc1cccc2c1OCCO2)S(C)(=O)=O
InChIInChI=1S/C14H21NO4S/c1-14(2,20(3,16)17)10-15-9-11-5-4-6-12-13(11)19-8-7-18-12/h4-6,15H,7-10H2,1-3H3
InChIKeyNVEACWMBLLORBY-UHFFFAOYSA-N
XLogP1.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol
CID 111467932
2-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-ethylbutan-1-ol
CID 103845516
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169590
1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-(furan-2-yl)propan-2-ol
CID 111468654
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pentan-1-amine
CID 43583339
N-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 43583637
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81412255
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 79563477
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 62524869

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine (CID 79552048) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine is CC(C)(CNCc1cccc2c1OCCO2)S(C)(=O)=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is NVEACWMBLLORBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-14(2,20(3,16)17)10-15-9-11-5-4-6-12-13(11)19-8-7-18-12/h4-6,15H,7-10H2,1-3H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 299.39 g/mol, XLogP of 1.37, 5 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-5-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 79552048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).