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

C12H17NO4 — CID 63933730

IUPAC6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol
SMILESCC(C)(O)CNCc1cc2c(cc1O)OCO2
InChIInChI=1S/C12H17NO4/c1-12(2,15)6-13-5-8-3-10-11(4-9(8)14)17-7-16-10/h3-4,13-15H,5-7H2,1-2H3
InChIKeyBYIIPULENCMMTM-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.98
Rot. Bonds4

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

6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol (PubChem CID 63933730) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol
PubChem CID63933730
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol
SMILESCC(C)(O)CNCc1cc2c(cc1O)OCO2
InChIInChI=1S/C12H17NO4/c1-12(2,15)6-13-5-8-3-10-11(4-9(8)14)17-7-16-10/h3-4,13-15H,5-7H2,1-2H3
InChIKeyBYIIPULENCMMTM-UHFFFAOYSA-N
XLogP0.98
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 103839025
6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol
CID 115866504
6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol
CID 62692219
6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
CID 55012501
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
6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol
CID 113251456
6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol
CID 103275682
6-[(dimethylamino)methyl]-1,3-benzodioxol-5-ol
CID 12032543
2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
CID 115136804
2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone
CID 115602999

Frequently Asked Questions

What is the IUPAC name of 6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol (CID 63933730) is 6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol is CC(C)(O)CNCc1cc2c(cc1O)OCO2.
What is the InChIKey of 6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is BYIIPULENCMMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,15)6-13-5-8-3-10-11(4-9(8)14)17-7-16-10/h3-4,13-15H,5-7H2,1-2H3.
What are the key properties of 6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol?
6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 239.27 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 63933730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).