oxalic acid;2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol

C15H21NO6 — CID 21479403

IUPACoxalic acid;2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol
SMILESCCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIInChI=1S/C13H19NO2.C2H2O4/c1-2-7-14-9-12-6-4-10-3-5-11(15)8-13(10)16-12;3-1(4)2(5)6/h3,5,8,12,14-15H,2,4,6-7,9H2,1H3;(H,3,4)(H,5,6)
InChIKeyCPKTXDZOWJGVIW-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.24
Rot. Bonds4

About oxalic acid;2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol

oxalic acid;2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol (PubChem CID 21479403) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is oxalic acid;2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

Compound Nameoxalic acid;2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol
PubChem CID21479403
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Nameoxalic acid;2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol
SMILESCCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIInChI=1S/C13H19NO2.C2H2O4/c1-2-7-14-9-12-6-4-10-3-5-11(15)8-13(10)16-12;3-1(4)2(5)6/h3,5,8,12,14-15H,2,4,6-7,9H2,1H3;(H,3,4)(H,5,6)
InChIKeyCPKTXDZOWJGVIW-UHFFFAOYSA-N
XLogP1.24
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol?
The IUPAC name of oxalic acid;2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol (CID 21479403) is oxalic acid;2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol.
What is the SMILES notation for oxalic acid;2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol?
The canonical SMILES for oxalic acid;2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol is CCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol?
The InChIKey is CPKTXDZOWJGVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.C2H2O4/c1-2-7-14-9-12-6-4-10-3-5-11(15)8-13(10)16-12;3-1(4)2(5)6/h3,5,8,12,14-15H,2,4,6-7,9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol?
oxalic acid;2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 311.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 21479403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).