2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide

C13H18N2O4 — CID 55013066

IUPAC2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide
SMILESCCCNC(=O)CNCc1cc2c(cc1O)OCO2
InChIInChI=1S/C13H18N2O4/c1-2-3-15-13(17)7-14-6-9-4-11-12(5-10(9)16)19-8-18-11/h4-5,14,16H,2-3,6-8H2,1H3,(H,15,17)
InChIKeyFYKIWKCHGLEDRK-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.74
Rot. Bonds6

About 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide

2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide (PubChem CID 55013066) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide.

Molecular Properties

Compound Name2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide
PubChem CID55013066
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide
SMILESCCCNC(=O)CNCc1cc2c(cc1O)OCO2
InChIInChI=1S/C13H18N2O4/c1-2-3-15-13(17)7-14-6-9-4-11-12(5-10(9)16)19-8-18-11/h4-5,14,16H,2-3,6-8H2,1H3,(H,15,17)
InChIKeyFYKIWKCHGLEDRK-UHFFFAOYSA-N
XLogP0.74
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.74
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

ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate
CID 55012550
6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
CID 55012501
6-[(octylamino)methyl]-1,3-benzodioxol-5-ol
CID 78916444
2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-1-piperidin-1-ylethanone
CID 115602999
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-N-(2-methoxyethyl)acetamide
CID 35604980
6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol
CID 62692219
2-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]acetamide
CID 108995204
6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol
CID 115866504
6-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol
CID 113251456
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-N-propylacetamide
CID 78910509
2-[(3,5-dimethylphenyl)methylamino]-N-propylacetamide
CID 54940546

Frequently Asked Questions

What is the IUPAC name of 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide?
The IUPAC name of 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide (CID 55013066) is 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide.
What is the SMILES notation for 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide?
The canonical SMILES for 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide is CCCNC(=O)CNCc1cc2c(cc1O)OCO2.
What is the InChIKey of 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide?
The InChIKey is FYKIWKCHGLEDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-2-3-15-13(17)7-14-6-9-4-11-12(5-10(9)16)19-8-18-11/h4-5,14,16H,2-3,6-8H2,1H3,(H,15,17).
What are the key properties of 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide?
2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide has a molecular weight of 266.30 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide is sourced from PubChem (CID 55013066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).