5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol

C10H13NO4 — CID 117301123

IUPAC5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol
SMILESCNCC(O)c1ccc2c(c1O)OCO2
InChIInChI=1S/C10H13NO4/c1-11-4-7(12)6-2-3-8-10(9(6)13)15-5-14-8/h2-3,7,11-13H,4-5H2,1H3
InChIKeyRNRQTIGVFHBSMS-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.37
Rot. Bonds3

About 5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol

5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol (PubChem CID 117301123) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol
PubChem CID117301123
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol
SMILESCNCC(O)c1ccc2c(c1O)OCO2
InChIInChI=1S/C10H13NO4/c1-11-4-7(12)6-2-3-8-10(9(6)13)15-5-14-8/h2-3,7,11-13H,4-5H2,1H3
InChIKeyRNRQTIGVFHBSMS-UHFFFAOYSA-N
XLogP0.37
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117437465
5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol
CID 130739560
1-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanol
CID 84700108
5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol
CID 130632951
1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117464856
1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117323117
1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol
CID 84705005
2-(methylamino)-1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117417579
1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117319741
1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
CID 117385902
1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117303666
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol
CID 117391092

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol?
The IUPAC name of 5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol (CID 117301123) is 5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol.
What is the SMILES notation for 5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol?
The canonical SMILES for 5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol is CNCC(O)c1ccc2c(c1O)OCO2.
What is the InChIKey of 5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol?
The InChIKey is RNRQTIGVFHBSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-11-4-7(12)6-2-3-8-10(9(6)13)15-5-14-8/h2-3,7,11-13H,4-5H2,1H3.
What are the key properties of 5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol?
5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol has a molecular weight of 211.22 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol is sourced from PubChem (CID 117301123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).