6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol

C14H22N2O4 — CID 103839025

IUPAC6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol
SMILESCN(C)CC(C)(O)CNCc1cc2c(cc1O)OCO2
InChIInChI=1S/C14H22N2O4/c1-14(18,8-16(2)3)7-15-6-10-4-12-13(5-11(10)17)20-9-19-12/h4-5,15,17-18H,6-9H2,1-3H3
InChIKeyIJSUWPFDVDNCBX-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.52
Rot. Bonds6

About 6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol

6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol (PubChem CID 103839025) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol
PubChem CID103839025
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol
SMILESCN(C)CC(C)(O)CNCc1cc2c(cc1O)OCO2
InChIInChI=1S/C14H22N2O4/c1-14(18,8-16(2)3)7-15-6-10-4-12-13(5-11(10)17)20-9-19-12/h4-5,15,17-18H,6-9H2,1-3H3
InChIKeyIJSUWPFDVDNCBX-UHFFFAOYSA-N
XLogP0.52
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 63933730
1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol
CID 103838999
4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol
CID 103838856
6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol
CID 115866504
6-[(dimethylamino)methyl]-1,3-benzodioxol-5-ol
CID 12032543
1-(dimethylamino)-3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 103839019
6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
CID 55012501
6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol
CID 62692219
6-[(2-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 115621668
6-[(octylamino)methyl]-1,3-benzodioxol-5-ol
CID 78916444
ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate
CID 55012550
1-[(2-bromo-4-fluorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 103838949

Frequently Asked Questions

What is the IUPAC name of 6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol (CID 103839025) is 6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol is CN(C)CC(C)(O)CNCc1cc2c(cc1O)OCO2.
What is the InChIKey of 6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is IJSUWPFDVDNCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(18,8-16(2)3)7-15-6-10-4-12-13(5-11(10)17)20-9-19-12/h4-5,15,17-18H,6-9H2,1-3H3.
What are the key properties of 6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol?
6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 282.34 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 103839025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).