3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol

C13H19NO3 — CID 81412255

IUPAC3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCc1cccc2c1OCO2
InChIInChI=1S/C13H19NO3/c1-13(2,8-15)7-14-6-10-4-3-5-11-12(10)17-9-16-11/h3-5,14-15H,6-9H2,1-2H3
InChIKeyCALCYSNHAFJESY-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.52
Rot. Bonds5

About 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol

3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol (PubChem CID 81412255) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol
PubChem CID81412255
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCc1cccc2c1OCO2
InChIInChI=1S/C13H19NO3/c1-13(2,8-15)7-14-6-10-4-3-5-11-12(10)17-9-16-11/h3-5,14-15H,6-9H2,1-2H3
InChIKeyCALCYSNHAFJESY-UHFFFAOYSA-N
XLogP1.52
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-4-ylmethylamino)-3,3-dimethylbutan-1-ol
CID 103708055
3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol
CID 113462710
1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol
CID 103838999
2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 107850799
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169590
5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-4,4-dimethylpentan-2-ol
CID 111467932
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406
2-[(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)methyl]-2-ethylbutan-1-ol
CID 103845516
2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol
CID 111432902
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
CID 114472123
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol (CID 81412255) is 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol is CC(C)(CO)CNCc1cccc2c1OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol?
The InChIKey is CALCYSNHAFJESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,8-15)7-14-6-10-4-3-5-11-12(10)17-9-16-11/h3-5,14-15H,6-9H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol?
3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol has a molecular weight of 237.30 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 81412255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).