N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine

C11H15NO2 — CID 171439702

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine
SMILES[2H]C(NCCc1ccc2c(c1)OCO2)C([2H])([2H])[2H]
InChIInChI=1S/C11H15NO2/c1-2-12-6-5-9-3-4-10-11(7-9)14-8-13-10/h3-4,7,12H,2,5-6,8H2,1H3/i1D3,2D
InChIKeyXDPLVAVQPOANPW-MZCSYVLQSA-N
MW197.27 g/mol
LogP1.57
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine (PubChem CID 171439702) has the molecular formula C11H15NO2 and a molecular weight of 197.27 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine
PubChem CID171439702
Molecular FormulaC11H15NO2
Molecular Weight197.27 g/mol
Exact Mass197.14
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine
SMILES[2H]C(NCCc1ccc2c(c1)OCO2)C([2H])([2H])[2H]
InChIInChI=1S/C11H15NO2/c1-2-12-6-5-9-3-4-10-11(7-9)14-8-13-10/h3-4,7,12H,2,5-6,8H2,1H3/i1D3,2D
InChIKeyXDPLVAVQPOANPW-MZCSYVLQSA-N
XLogP1.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2,2-tetradeuterioethanamine
CID 171439668
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine
CID 167488947
2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 3116419
2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 3680251
1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine
CID 171439698
2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
CID 167488935
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine (CID 171439702) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine is [2H]C(NCCc1ccc2c(c1)OCO2)C([2H])([2H])[2H].
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine?
The InChIKey is XDPLVAVQPOANPW-MZCSYVLQSA-N. The full InChI is InChI=1S/C11H15NO2/c1-2-12-6-5-9-3-4-10-11(7-9)14-8-13-10/h3-4,7,12H,2,5-6,8H2,1H3/i1D3,2D.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine has a molecular weight of 197.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine is sourced from PubChem (CID 171439702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).