3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine

C11H15NO2 — CID 59668159

IUPAC3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine
SMILES[2H]C([2H])([2H])C([2H])(Cc1ccc2c(c1)OCO2)NC
InChIInChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/i1D3,8D
InChIKeySHXWCVYOXRDMCX-HUYMCZDOSA-N
MW197.27 g/mol
LogP1.57
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine

3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine (PubChem CID 59668159) has the molecular formula C11H15NO2 and a molecular weight of 197.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine
PubChem CID59668159
Molecular FormulaC11H15NO2
Molecular Weight197.27 g/mol
Exact Mass197.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine
SMILES[2H]C([2H])([2H])C([2H])(Cc1ccc2c(c1)OCO2)NC
InChIInChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/i1D3,8D
InChIKeySHXWCVYOXRDMCX-HUYMCZDOSA-N
XLogP1.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
(2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol
CID 151168520
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
2-(1,3-benzodioxol-5-yl)-1-(1-bicyclo[2.1.0]pentanyl)-N-methylethanamine
CID 168896033
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 90665682
1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine
CID 171439698
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998
(2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine
CID 93341377

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine (CID 59668159) is 3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine is [2H]C([2H])([2H])C([2H])(Cc1ccc2c(c1)OCO2)NC.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine?
The InChIKey is SHXWCVYOXRDMCX-HUYMCZDOSA-N. The full InChI is InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/i1D3,8D.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine?
3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine has a molecular weight of 197.27 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine is sourced from PubChem (CID 59668159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).