1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine

C13H19NO2 — CID 171439698

IUPAC1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine
SMILES[2H]C(NC(CC)Cc1ccc2c(c1)OCO2)C([2H])([2H])[2H]
InChIInChI=1S/C13H19NO2/c1-3-11(14-4-2)7-10-5-6-12-13(8-10)16-9-15-12/h5-6,8,11,14H,3-4,7,9H2,1-2H3/i2D3,4D
InChIKeyIYZPKSQJPVUWRO-SSQXTPOUSA-N
MW225.32 g/mol
LogP2.35
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine

1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine (PubChem CID 171439698) has the molecular formula C13H19NO2 and a molecular weight of 225.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine
PubChem CID171439698
Molecular FormulaC13H19NO2
Molecular Weight225.32 g/mol
Exact Mass225.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine
SMILES[2H]C(NC(CC)Cc1ccc2c(c1)OCO2)C([2H])([2H])[2H]
InChIInChI=1S/C13H19NO2/c1-3-11(14-4-2)7-10-5-6-12-13(8-10)16-9-15-12/h5-6,8,11,14H,3-4,7,9H2,1-2H3/i2D3,4D
InChIKeyIYZPKSQJPVUWRO-SSQXTPOUSA-N
XLogP2.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine
CID 93341377
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine
CID 171439702
(2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol
CID 151168520
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998
3-(1,3-benzodioxol-5-yl)-1,1,1,2-tetradeuterio-N-methylpropan-2-amine
CID 59668159
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906635
5-[(2R)-2-azidopropyl]-1,3-benzodioxole
CID 150458860
N-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride
CID 22007036
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine (CID 171439698) is 1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine is [2H]C(NC(CC)Cc1ccc2c(c1)OCO2)C([2H])([2H])[2H].
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine?
The InChIKey is IYZPKSQJPVUWRO-SSQXTPOUSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-11(14-4-2)7-10-5-6-12-13(8-10)16-9-15-12/h5-6,8,11,14H,3-4,7,9H2,1-2H3/i2D3,4D.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine?
1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine has a molecular weight of 225.32 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine is sourced from PubChem (CID 171439698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).