4-[(1S,2R)-1-hydroxy-2-(2-pyrrolidin-1-ylethylamino)propyl]benzene-1,2-diol

C15H24N2O3 — CID 92573647

IUPAC4-[(1S,2R)-1-hydroxy-2-(2-pyrrolidin-1-ylethylamino)propyl]benzene-1,2-diol
SMILESC[C@@H](NCCN1CCCC1)[C@@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C15H24N2O3/c1-11(16-6-9-17-7-2-3-8-17)15(20)12-4-5-13(18)14(19)10-12/h4-5,10-11,15-16,18-20H,2-3,6-9H2,1H3/t11-,15-/m1/s1
InChIKeyAGOCJJVCWGCOLV-IAQYHMDHSA-N
MW280.37 g/mol
LogP1.21
Rot. Bonds6

About 4-[(1S,2R)-1-hydroxy-2-(2-pyrrolidin-1-ylethylamino)propyl]benzene-1,2-diol

4-[(1S,2R)-1-hydroxy-2-(2-pyrrolidin-1-ylethylamino)propyl]benzene-1,2-diol (PubChem CID 92573647) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[(1S,2R)-1-hydroxy-2-(2-pyrrolidin-1-ylethylamino)propyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1S,2R)-1-hydroxy-2-(2-pyrrolidin-1-ylethylamino)propyl]benzene-1,2-diol
PubChem CID92573647
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name4-[(1S,2R)-1-hydroxy-2-(2-pyrrolidin-1-ylethylamino)propyl]benzene-1,2-diol
SMILESC[C@@H](NCCN1CCCC1)[C@@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C15H24N2O3/c1-11(16-6-9-17-7-2-3-8-17)15(20)12-4-5-13(18)14(19)10-12/h4-5,10-11,15-16,18-20H,2-3,6-9H2,1H3/t11-,15-/m1/s1
InChIKeyAGOCJJVCWGCOLV-IAQYHMDHSA-N
XLogP1.21
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-hydroxy-2-(2-pyrrolidin-1-ylethylamino)propyl]benzene-1,2-diol?
The IUPAC name of 4-[(1S,2R)-1-hydroxy-2-(2-pyrrolidin-1-ylethylamino)propyl]benzene-1,2-diol (CID 92573647) is 4-[(1S,2R)-1-hydroxy-2-(2-pyrrolidin-1-ylethylamino)propyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1S,2R)-1-hydroxy-2-(2-pyrrolidin-1-ylethylamino)propyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1S,2R)-1-hydroxy-2-(2-pyrrolidin-1-ylethylamino)propyl]benzene-1,2-diol is C[C@@H](NCCN1CCCC1)[C@@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[(1S,2R)-1-hydroxy-2-(2-pyrrolidin-1-ylethylamino)propyl]benzene-1,2-diol?
The InChIKey is AGOCJJVCWGCOLV-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-11(16-6-9-17-7-2-3-8-17)15(20)12-4-5-13(18)14(19)10-12/h4-5,10-11,15-16,18-20H,2-3,6-9H2,1H3/t11-,15-/m1/s1.
What are the key properties of 4-[(1S,2R)-1-hydroxy-2-(2-pyrrolidin-1-ylethylamino)propyl]benzene-1,2-diol?
4-[(1S,2R)-1-hydroxy-2-(2-pyrrolidin-1-ylethylamino)propyl]benzene-1,2-diol has a molecular weight of 280.37 g/mol, XLogP of 1.21, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-hydroxy-2-(2-pyrrolidin-1-ylethylamino)propyl]benzene-1,2-diol is sourced from PubChem (CID 92573647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).