2-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid

C17H25NO6 — CID 21479400

IUPAC2-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
SMILESCC(C)CCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIInChI=1S/C15H23NO2.C2H2O4/c1-11(2)7-8-16-10-14-6-4-12-3-5-13(17)9-15(12)18-14;3-1(4)2(5)6/h3,5,9,11,14,16-17H,4,6-8,10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAEIFXZHCJWNECR-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.88
Rot. Bonds5

About 2-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid

2-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid (PubChem CID 21479400) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid.

Molecular Properties

Compound Name2-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
PubChem CID21479400
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name2-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
SMILESCC(C)CCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIInChI=1S/C15H23NO2.C2H2O4/c1-11(2)7-8-16-10-14-6-4-12-3-5-13(17)9-15(12)18-14;3-1(4)2(5)6/h3,5,9,11,14,16-17H,4,6-8,10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyAEIFXZHCJWNECR-UHFFFAOYSA-N
XLogP1.88
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.88
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 2-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
The IUPAC name of 2-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid (CID 21479400) is 2-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid.
What is the SMILES notation for 2-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
The canonical SMILES for 2-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid is CC(C)CCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O.
What is the InChIKey of 2-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
The InChIKey is AEIFXZHCJWNECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2.C2H2O4/c1-11(2)7-8-16-10-14-6-4-12-3-5-13(17)9-15(12)18-14;3-1(4)2(5)6/h3,5,9,11,14,16-17H,4,6-8,10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
2-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid has a molecular weight of 339.39 g/mol, XLogP of 1.88, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylbutylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid is sourced from PubChem (CID 21479400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).