5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol

C9H11NO3 — CID 130739560

IUPAC5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol
SMILESC[C@@H](N)c1ccc2c(c1O)OCO2
InChIInChI=1S/C9H11NO3/c1-5(10)6-2-3-7-9(8(6)11)13-4-12-7/h2-3,5,11H,4,10H2,1H3/t5-/m1/s1
InChIKeyBYECQZNPGODBPY-RXMQYKEDSA-N
MW181.19 g/mol
LogP1.14
Rot. Bonds1

About 5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol

5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol (PubChem CID 130739560) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol
PubChem CID130739560
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol
SMILESC[C@@H](N)c1ccc2c(c1O)OCO2
InChIInChI=1S/C9H11NO3/c1-5(10)6-2-3-7-9(8(6)11)13-4-12-7/h2-3,5,11H,4,10H2,1H3/t5-/m1/s1
InChIKeyBYECQZNPGODBPY-RXMQYKEDSA-N
XLogP1.14
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117298696
5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol
CID 130632951
5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol
CID 117301123
1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanamine
CID 117298689
1-(4-methyl-1,3-benzodioxol-5-yl)ethanol
CID 84657265
5-(2-hydroxypropan-2-yl)-1,3-benzodioxol-4-ol
CID 117286045
1-(7-fluoro-1,3-benzodioxol-4-yl)ethanamine
CID 117279375
5-(2-hydroxyethyl)-1,3-benzodioxol-4-ol
CID 117279028
6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117319949
2-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117322810
5-(2-amino-2-methylpropyl)-1,3-benzodioxol-4-ol
CID 117298709
2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine
CID 117398356

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol?
The IUPAC name of 5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol (CID 130739560) is 5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol.
What is the SMILES notation for 5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol?
The canonical SMILES for 5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol is C[C@@H](N)c1ccc2c(c1O)OCO2.
What is the InChIKey of 5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol?
The InChIKey is BYECQZNPGODBPY-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H11NO3/c1-5(10)6-2-3-7-9(8(6)11)13-4-12-7/h2-3,5,11H,4,10H2,1H3/t5-/m1/s1.
What are the key properties of 5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol?
5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol has a molecular weight of 181.19 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol is sourced from PubChem (CID 130739560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).