4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol

C18H21NO5 — CID 4969

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IUPAC4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol
SMILESCC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3
InChIKeyLUMAEVHDZXIGEP-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.08
Rot. Bonds6

About 4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol

4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol (PubChem CID 4969) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol
PubChem CID4969
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol
SMILESCC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3
InChIKeyLUMAEVHDZXIGEP-UHFFFAOYSA-N
XLogP2.08
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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Metanephrine
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1,2-Benzenediol, 4-(2-((2-(1,3-benzodioxol-5-yl)-1-methylethyl)amino)-1-hydroxyethyl)-, hydrochloride (1:1)
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N-Methyl-3,4-methylenedioxyamphetamine Hydrochloride
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3,4-Mdpa
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MDE hydrochloride
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(-)-Methylenedioxymethamphetamine
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(+)-Methylenedioxymethamphetamine
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4-Hydroxy-3-methoxy-alpha-(((1-methylethyl)amino)methyl)benzenemethanol
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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol (CID 4969) is 4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol is CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol?
The InChIKey is LUMAEVHDZXIGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3.
What are the key properties of 4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol?
4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol has a molecular weight of 331.37 g/mol, XLogP of 2.08, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,2-diol is sourced from PubChem (CID 4969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).