2-[2-(2-hydroxybutylamino)ethoxy]xanthen-9-one

C19H21NO4 — CID 126961568

IUPAC2-[2-(2-hydroxybutylamino)ethoxy]xanthen-9-one
SMILESCCC(O)CNCCOc1ccc2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C19H21NO4/c1-2-13(21)12-20-9-10-23-14-7-8-18-16(11-14)19(22)15-5-3-4-6-17(15)24-18/h3-8,11,13,20-21H,2,9-10,12H2,1H3
InChIKeyBRCGZNHIQPHQMS-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.69
Rot. Bonds7

About 2-[2-(2-hydroxybutylamino)ethoxy]xanthen-9-one

2-[2-(2-hydroxybutylamino)ethoxy]xanthen-9-one (PubChem CID 126961568) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[2-(2-hydroxybutylamino)ethoxy]xanthen-9-one.

Molecular Properties

Compound Name2-[2-(2-hydroxybutylamino)ethoxy]xanthen-9-one
PubChem CID126961568
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-[2-(2-hydroxybutylamino)ethoxy]xanthen-9-one
SMILESCCC(O)CNCCOc1ccc2oc3ccccc3c(=O)c2c1
InChIInChI=1S/C19H21NO4/c1-2-13(21)12-20-9-10-23-14-7-8-18-16(11-14)19(22)15-5-3-4-6-17(15)24-18/h3-8,11,13,20-21H,2,9-10,12H2,1H3
InChIKeyBRCGZNHIQPHQMS-UHFFFAOYSA-N
XLogP2.69
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxybutylamino)ethoxy]xanthen-9-one?
The IUPAC name of 2-[2-(2-hydroxybutylamino)ethoxy]xanthen-9-one (CID 126961568) is 2-[2-(2-hydroxybutylamino)ethoxy]xanthen-9-one.
What is the SMILES notation for 2-[2-(2-hydroxybutylamino)ethoxy]xanthen-9-one?
The canonical SMILES for 2-[2-(2-hydroxybutylamino)ethoxy]xanthen-9-one is CCC(O)CNCCOc1ccc2oc3ccccc3c(=O)c2c1.
What is the InChIKey of 2-[2-(2-hydroxybutylamino)ethoxy]xanthen-9-one?
The InChIKey is BRCGZNHIQPHQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-13(21)12-20-9-10-23-14-7-8-18-16(11-14)19(22)15-5-3-4-6-17(15)24-18/h3-8,11,13,20-21H,2,9-10,12H2,1H3.
What are the key properties of 2-[2-(2-hydroxybutylamino)ethoxy]xanthen-9-one?
2-[2-(2-hydroxybutylamino)ethoxy]xanthen-9-one has a molecular weight of 327.38 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxybutylamino)ethoxy]xanthen-9-one is sourced from PubChem (CID 126961568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).