6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol

C14H19NO3 — CID 113251456

IUPAC6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol
SMILESCCC1(CNCc2cc3c(cc2O)OCO3)CC1
InChIInChI=1S/C14H19NO3/c1-2-14(3-4-14)8-15-7-10-5-12-13(6-11(10)16)18-9-17-12/h5-6,15-16H,2-4,7-9H2,1H3
InChIKeyGPSJDHTYUATXBN-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.40
Rot. Bonds5

About 6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol

6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol (PubChem CID 113251456) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol
PubChem CID113251456
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol
SMILESCCC1(CNCc2cc3c(cc2O)OCO3)CC1
InChIInChI=1S/C14H19NO3/c1-2-14(3-4-14)8-15-7-10-5-12-13(6-11(10)16)18-9-17-12/h5-6,15-16H,2-4,7-9H2,1H3
InChIKeyGPSJDHTYUATXBN-UHFFFAOYSA-N
XLogP2.40
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol
CID 62692219
6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
CID 55012501
6-[(octylamino)methyl]-1,3-benzodioxol-5-ol
CID 78916444
6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 63933730
6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol
CID 115866504
6-[[[1-(hydroxymethyl)cyclobutyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 115733393
ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate
CID 55012550
1-(2,5-dimethylfuran-3-yl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 115876698
2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide
CID 55013066
6-[(1-hydroxycyclopropyl)methyl]-1,3-benzodioxol-5-ol
CID 117297255
3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol
CID 103953663
6-[(dimethylamino)methyl]-1,3-benzodioxol-5-ol
CID 12032543

Frequently Asked Questions

What is the IUPAC name of 6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol (CID 113251456) is 6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol is CCC1(CNCc2cc3c(cc2O)OCO3)CC1.
What is the InChIKey of 6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is GPSJDHTYUATXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-14(3-4-14)8-15-7-10-5-12-13(6-11(10)16)18-9-17-12/h5-6,15-16H,2-4,7-9H2,1H3.
What are the key properties of 6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol?
6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 249.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 113251456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).