2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol

C10H13NO3 — CID 82112129

IUPAC2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol
SMILESCN(CCO)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H13NO3/c1-11(4-5-12)8-2-3-9-10(6-8)14-7-13-9/h2-3,6,12H,4-5,7H2,1H3
InChIKeyYUKLPVOPOFVDIK-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.84
Rot. Bonds3

About 2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol

2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol (PubChem CID 82112129) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol
PubChem CID82112129
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol
SMILESCN(CCO)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H13NO3/c1-11(4-5-12)8-2-3-9-10(6-8)14-7-13-9/h2-3,6,12H,4-5,7H2,1H3
InChIKeyYUKLPVOPOFVDIK-UHFFFAOYSA-N
XLogP0.84
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine
CID 68690964
N'-(1,3-benzodioxol-5-yl)-N,N'-dimethylethane-1,2-diamine
CID 82492500
N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
N-methyl-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxol-5-amine
CID 121230567
N-methyl-N-(6-piperidin-1-ylhexyl)-1,3-benzodioxol-5-amine
CID 110452723
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine
CID 115205692
N-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-methylacetamide
CID 69228367
N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylacetamide
CID 115167015
N-(1,3-benzodioxol-5-yl)-N-methylformamide
CID 10261671
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
N-(1,3-benzodioxol-5-yl)-N,2,2-trimethylpropanamide
CID 110752658
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine
CID 115203053

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol (CID 82112129) is 2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol is CN(CCO)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol?
The InChIKey is YUKLPVOPOFVDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-11(4-5-12)8-2-3-9-10(6-8)14-7-13-9/h2-3,6,12H,4-5,7H2,1H3.
What are the key properties of 2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol?
2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol has a molecular weight of 195.22 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol is sourced from PubChem (CID 82112129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).