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

C12H13NO3 — CID 115866504

IUPAC6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol
SMILESCC#CCNCc1cc2c(cc1O)OCO2
InChIInChI=1S/C12H13NO3/c1-2-3-4-13-7-9-5-11-12(6-10(9)14)16-8-15-11/h5-6,13-14H,4,7-8H2,1H3
InChIKeyBFDNNZQYRSTVBE-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.23
Rot. Bonds3

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

6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol (PubChem CID 115866504) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol
PubChem CID115866504
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol
SMILESCC#CCNCc1cc2c(cc1O)OCO2
InChIInChI=1S/C12H13NO3/c1-2-3-4-13-7-9-5-11-12(6-10(9)14)16-8-15-11/h5-6,13-14H,4,7-8H2,1H3
InChIKeyBFDNNZQYRSTVBE-UHFFFAOYSA-N
XLogP1.23
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 63933730
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-[[(1-ethylcyclopropyl)methylamino]methyl]-1,3-benzodioxol-5-ol
CID 113251456
6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 103839025
6-[(dimethylamino)methyl]-1,3-benzodioxol-5-ol
CID 12032543
4-bromo-2-[(but-2-ynylamino)methyl]phenol
CID 115866209
ethyl 2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]acetate
CID 55012550
2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide
CID 55013066
6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol
CID 103275682
6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol
CID 113229742

Frequently Asked Questions

What is the IUPAC name of 6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol (CID 115866504) is 6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol is CC#CCNCc1cc2c(cc1O)OCO2.
What is the InChIKey of 6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is BFDNNZQYRSTVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-3-4-13-7-9-5-11-12(6-10(9)14)16-8-15-11/h5-6,13-14H,4,7-8H2,1H3.
What are the key properties of 6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol?
6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 219.24 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 115866504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).