6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol

C13H19NO3 — CID 62692219

IUPAC6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol
SMILESCCC(C)CNCc1cc2c(cc1O)OCO2
InChIInChI=1S/C13H19NO3/c1-3-9(2)6-14-7-10-4-12-13(5-11(10)15)17-8-16-12/h4-5,9,14-15H,3,6-8H2,1-2H3
InChIKeyCLAQQDNZEDBZMJ-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.26
Rot. Bonds5

About 6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol

6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol (PubChem CID 62692219) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol
PubChem CID62692219
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol
SMILESCCC(C)CNCc1cc2c(cc1O)OCO2
InChIInChI=1S/C13H19NO3/c1-3-9(2)6-14-7-10-4-12-13(5-11(10)15)17-8-16-12/h4-5,9,14-15H,3,6-8H2,1-2H3
InChIKeyCLAQQDNZEDBZMJ-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 63842251
6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 55013118
6-[[methyl(2-methylbutyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 78954341
6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
CID 55012501
6-[(octylamino)methyl]-1,3-benzodioxol-5-ol
CID 78916444
6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol
CID 115866504
6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 63933730
6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol
CID 113251456
ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate
CID 55012550
6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol
CID 113229742
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol
CID 65034367
2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide
CID 55013066

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol (CID 62692219) is 6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol is CCC(C)CNCc1cc2c(cc1O)OCO2.
What is the InChIKey of 6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is CLAQQDNZEDBZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-9(2)6-14-7-10-4-12-13(5-11(10)15)17-8-16-12/h4-5,9,14-15H,3,6-8H2,1-2H3.
What are the key properties of 6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol?
6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 237.30 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 62692219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).