6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1,3-benzodioxol-5-ol

C13H17NO4 — CID 115733393

IUPAC6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1,3-benzodioxol-5-ol
SMILESOCC1(NCc2cc3c(cc2O)OCO3)CCC1
InChIInChI=1S/C13H17NO4/c15-7-13(2-1-3-13)14-6-9-4-11-12(5-10(9)16)18-8-17-11/h4-5,14-16H,1-3,6-8H2
InChIKeyXSJPJIPWRWTBIJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.13
Rot. Bonds4

About 6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1,3-benzodioxol-5-ol

6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1,3-benzodioxol-5-ol (PubChem CID 115733393) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1,3-benzodioxol-5-ol
PubChem CID115733393
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1,3-benzodioxol-5-ol
SMILESOCC1(NCc2cc3c(cc2O)OCO3)CCC1
InChIInChI=1S/C13H17NO4/c15-7-13(2-1-3-13)14-6-9-4-11-12(5-10(9)16)18-8-17-11/h4-5,14-16H,1-3,6-8H2
InChIKeyXSJPJIPWRWTBIJ-UHFFFAOYSA-N
XLogP1.13
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.13
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-[(3,4-dimethoxyphenyl)(morpholin-4-yl)methyl]-2H-1,3-benzodioxol-5-ol
CID 339886
1-(1,3-benzodioxol-5-yl)-N-(2,4,5-trimethoxybenzyl)methanamine
CID 2249573
1,3-Benzodioxol-5-ol, 6-[(4-methoxyphenyl)-4-morpholinylmethyl]-
CID 339216
6-[Morpholin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 339894
6-(1-Pyrrolidinyl(3,4,5-trimethoxyphenyl)methyl)-1,3-benzodioxol-5-ol
CID 340208
6-[(2-Methoxyphenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 343011
6-((2-Hydroxyphenyl)(4-morpholinyl)methyl)-1,3-benzodioxol-5-ol
CID 381381
1-(1,3-Benzodioxol-5-yl)-2-(tert-butylamino)ethanol;hydrochloride
CID 12348301
6-(4-Morpholinyl(2,4,6-trimethoxyphenyl)methyl)-1,3-benzodioxol-5-ol
CID 149132
6-[Piperidin-1-yl-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 339887
6-[(4-Hydroxyphenyl)-piperazin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 340003
1-Phenyl-2-((2,4,5-trimethoxybenzyl)amino)propan-1-ol hydrochloride
CID 2981025

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1,3-benzodioxol-5-ol (CID 115733393) is 6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1,3-benzodioxol-5-ol is OCC1(NCc2cc3c(cc2O)OCO3)CCC1.
What is the InChIKey of 6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is XSJPJIPWRWTBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-7-13(2-1-3-13)14-6-9-4-11-12(5-10(9)16)18-8-17-11/h4-5,14-16H,1-3,6-8H2.
What are the key properties of 6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1,3-benzodioxol-5-ol?
6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 251.28 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 115733393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).