methyl 2-[3-(dimethylamino)propoxy]benzoate;oxalic acid

C15H21NO7 — CID 2934302

IUPACmethyl 2-[3-(dimethylamino)propoxy]benzoate;oxalic acid
SMILESCOC(=O)c1ccccc1OCCCN(C)C.O=C(O)C(=O)O
InChIInChI=1S/C13H19NO3.C2H2O4/c1-14(2)9-6-10-17-12-8-5-4-7-11(12)13(15)16-3;3-1(4)2(5)6/h4-5,7-8H,6,9-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyJTDLBTJTAWPYMJ-UHFFFAOYSA-N
MW327.33 g/mol
LogP0.96
Rot. Bonds6

About methyl 2-[3-(dimethylamino)propoxy]benzoate;oxalic acid

methyl 2-[3-(dimethylamino)propoxy]benzoate;oxalic acid (PubChem CID 2934302) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is methyl 2-[3-(dimethylamino)propoxy]benzoate;oxalic acid.

Molecular Properties

Compound Namemethyl 2-[3-(dimethylamino)propoxy]benzoate;oxalic acid
PubChem CID2934302
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Namemethyl 2-[3-(dimethylamino)propoxy]benzoate;oxalic acid
SMILESCOC(=O)c1ccccc1OCCCN(C)C.O=C(O)C(=O)O
InChIInChI=1S/C13H19NO3.C2H2O4/c1-14(2)9-6-10-17-12-8-5-4-7-11(12)13(15)16-3;3-1(4)2(5)6/h4-5,7-8H,6,9-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyJTDLBTJTAWPYMJ-UHFFFAOYSA-N
XLogP0.96
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl 2-[3-(dimethylamino)propoxy]benzoate;oxalic acid?
The IUPAC name of methyl 2-[3-(dimethylamino)propoxy]benzoate;oxalic acid (CID 2934302) is methyl 2-[3-(dimethylamino)propoxy]benzoate;oxalic acid.
What is the SMILES notation for methyl 2-[3-(dimethylamino)propoxy]benzoate;oxalic acid?
The canonical SMILES for methyl 2-[3-(dimethylamino)propoxy]benzoate;oxalic acid is COC(=O)c1ccccc1OCCCN(C)C.O=C(O)C(=O)O.
What is the InChIKey of methyl 2-[3-(dimethylamino)propoxy]benzoate;oxalic acid?
The InChIKey is JTDLBTJTAWPYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3.C2H2O4/c1-14(2)9-6-10-17-12-8-5-4-7-11(12)13(15)16-3;3-1(4)2(5)6/h4-5,7-8H,6,9-10H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of methyl 2-[3-(dimethylamino)propoxy]benzoate;oxalic acid?
methyl 2-[3-(dimethylamino)propoxy]benzoate;oxalic acid has a molecular weight of 327.33 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(dimethylamino)propoxy]benzoate;oxalic acid is sourced from PubChem (CID 2934302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).