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

C16H23NO6 — CID 21479416

IUPAC2-[(2-methylpropylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
SMILESCC(C)CNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIInChI=1S/C14H21NO2.C2H2O4/c1-10(2)8-15-9-13-6-4-11-3-5-12(16)7-14(11)17-13;3-1(4)2(5)6/h3,5,7,10,13,15-16H,4,6,8-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUHAXULWNOLCYKP-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.49
Rot. Bonds4

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

2-[(2-methylpropylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid (PubChem CID 21479416) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-[(2-methylpropylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid.

Molecular Properties

Compound Name2-[(2-methylpropylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
PubChem CID21479416
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name2-[(2-methylpropylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
SMILESCC(C)CNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIInChI=1S/C14H21NO2.C2H2O4/c1-10(2)8-15-9-13-6-4-11-3-5-12(16)7-14(11)17-13;3-1(4)2(5)6/h3,5,7,10,13,15-16H,4,6,8-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUHAXULWNOLCYKP-UHFFFAOYSA-N
XLogP1.49
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
The IUPAC name of 2-[(2-methylpropylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid (CID 21479416) is 2-[(2-methylpropylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid.
What is the SMILES notation for 2-[(2-methylpropylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
The canonical SMILES for 2-[(2-methylpropylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid is CC(C)CNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O.
What is the InChIKey of 2-[(2-methylpropylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
The InChIKey is UHAXULWNOLCYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.C2H2O4/c1-10(2)8-15-9-13-6-4-11-3-5-12(16)7-14(11)17-13;3-1(4)2(5)6/h3,5,7,10,13,15-16H,4,6,8-9H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-[(2-methylpropylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
2-[(2-methylpropylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid has a molecular weight of 325.36 g/mol, XLogP of 1.49, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropylamino)methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid is sourced from PubChem (CID 21479416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).