5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol

C9H12N2O3 — CID 130632951

IUPAC5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol
SMILESNC[C@@H](N)c1ccc2c(c1O)OCO2
InChIInChI=1S/C9H12N2O3/c10-3-6(11)5-1-2-7-9(8(5)12)14-4-13-7/h1-2,6,12H,3-4,10-11H2/t6-/m1/s1
InChIKeyOCGWZHQETVULQG-ZCFIWIBFSA-N
MW196.21 g/mol
LogP0.08
Rot. Bonds2

About 5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol

5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol (PubChem CID 130632951) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol
PubChem CID130632951
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol
SMILESNC[C@@H](N)c1ccc2c(c1O)OCO2
InChIInChI=1S/C9H12N2O3/c10-3-6(11)5-1-2-7-9(8(5)12)14-4-13-7/h1-2,6,12H,3-4,10-11H2/t6-/m1/s1
InChIKeyOCGWZHQETVULQG-ZCFIWIBFSA-N
XLogP0.08
TPSA90.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol
CID 130739560
5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol
CID 117301123
2-(4-bromo-1,3-benzodioxol-5-yl)propan-1-amine
CID 117398356
5-(4-aminobutyl)-1,3-benzodioxol-4-ol
CID 117298514
3-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117350255
5-(aminooxymethyl)-1,3-benzodioxol-4-ol
CID 117279345
5-[(E)-3-aminoprop-1-enyl]-1,3-benzodioxol-4-ol
CID 117283406
5-(2-hydroxyethyl)-1,3-benzodioxol-4-ol
CID 117279028
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 66513528
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961
6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117319949

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol?
The IUPAC name of 5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol (CID 130632951) is 5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol.
What is the SMILES notation for 5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol?
The canonical SMILES for 5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol is NC[C@@H](N)c1ccc2c(c1O)OCO2.
What is the InChIKey of 5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol?
The InChIKey is OCGWZHQETVULQG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H12N2O3/c10-3-6(11)5-1-2-7-9(8(5)12)14-4-13-7/h1-2,6,12H,3-4,10-11H2/t6-/m1/s1.
What are the key properties of 5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol?
5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol has a molecular weight of 196.21 g/mol, XLogP of 0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1,2-diaminoethyl]-1,3-benzodioxol-4-ol is sourced from PubChem (CID 130632951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).