2-(2-amino-1,3-benzodioxol-5-yl)ethanol;hydrochloride

C9H12ClNO3 — CID 84819293

IUPAC2-(2-amino-1,3-benzodioxol-5-yl)ethanol;hydrochloride
SMILESCl.NC1Oc2ccc(CCO)cc2O1
InChIInChI=1S/C9H11NO3.ClH/c10-9-12-7-2-1-6(3-4-11)5-8(7)13-9;/h1-2,5,9,11H,3-4,10H2;1H
InChIKeyFXSJEZLKVMURLZ-UHFFFAOYSA-N
MW217.65 g/mol
LogP0.66
Rot. Bonds2

About 2-(2-amino-1,3-benzodioxol-5-yl)ethanol;hydrochloride

2-(2-amino-1,3-benzodioxol-5-yl)ethanol;hydrochloride (PubChem CID 84819293) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is 2-(2-amino-1,3-benzodioxol-5-yl)ethanol;hydrochloride.

Molecular Properties

Compound Name2-(2-amino-1,3-benzodioxol-5-yl)ethanol;hydrochloride
PubChem CID84819293
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Name2-(2-amino-1,3-benzodioxol-5-yl)ethanol;hydrochloride
SMILESCl.NC1Oc2ccc(CCO)cc2O1
InChIInChI=1S/C9H11NO3.ClH/c10-9-12-7-2-1-6(3-4-11)5-8(7)13-9;/h1-2,5,9,11H,3-4,10H2;1H
InChIKeyFXSJEZLKVMURLZ-UHFFFAOYSA-N
XLogP0.66
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-benzodioxol-5-yl)ethanol;hydrochloride?
The IUPAC name of 2-(2-amino-1,3-benzodioxol-5-yl)ethanol;hydrochloride (CID 84819293) is 2-(2-amino-1,3-benzodioxol-5-yl)ethanol;hydrochloride.
What is the SMILES notation for 2-(2-amino-1,3-benzodioxol-5-yl)ethanol;hydrochloride?
The canonical SMILES for 2-(2-amino-1,3-benzodioxol-5-yl)ethanol;hydrochloride is Cl.NC1Oc2ccc(CCO)cc2O1.
What is the InChIKey of 2-(2-amino-1,3-benzodioxol-5-yl)ethanol;hydrochloride?
The InChIKey is FXSJEZLKVMURLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.ClH/c10-9-12-7-2-1-6(3-4-11)5-8(7)13-9;/h1-2,5,9,11H,3-4,10H2;1H.
What are the key properties of 2-(2-amino-1,3-benzodioxol-5-yl)ethanol;hydrochloride?
2-(2-amino-1,3-benzodioxol-5-yl)ethanol;hydrochloride has a molecular weight of 217.65 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-benzodioxol-5-yl)ethanol;hydrochloride is sourced from PubChem (CID 84819293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).