3-(2-methoxy-4-methylphenoxy)-N-methylpropan-1-amine;oxalic acid

C14H21NO6 — CID 2949214

IUPAC3-(2-methoxy-4-methylphenoxy)-N-methylpropan-1-amine;oxalic acid
SMILESCNCCCOc1ccc(C)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C12H19NO2.C2H2O4/c1-10-5-6-11(12(9-10)14-3)15-8-4-7-13-2;3-1(4)2(5)6/h5-6,9,13H,4,7-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyGRYAUWDYXKTTFK-UHFFFAOYSA-N
MW299.32 g/mol
LogP1.15
Rot. Bonds6

About 3-(2-methoxy-4-methylphenoxy)-N-methylpropan-1-amine;oxalic acid

3-(2-methoxy-4-methylphenoxy)-N-methylpropan-1-amine;oxalic acid (PubChem CID 2949214) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is 3-(2-methoxy-4-methylphenoxy)-N-methylpropan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-(2-methoxy-4-methylphenoxy)-N-methylpropan-1-amine;oxalic acid
PubChem CID2949214
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name3-(2-methoxy-4-methylphenoxy)-N-methylpropan-1-amine;oxalic acid
SMILESCNCCCOc1ccc(C)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C12H19NO2.C2H2O4/c1-10-5-6-11(12(9-10)14-3)15-8-4-7-13-2;3-1(4)2(5)6/h5-6,9,13H,4,7-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyGRYAUWDYXKTTFK-UHFFFAOYSA-N
XLogP1.15
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.15
H-Bond Donors ≤ 53
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 3-(2-methoxy-4-methylphenoxy)-N-methylpropan-1-amine;oxalic acid?
The IUPAC name of 3-(2-methoxy-4-methylphenoxy)-N-methylpropan-1-amine;oxalic acid (CID 2949214) is 3-(2-methoxy-4-methylphenoxy)-N-methylpropan-1-amine;oxalic acid.
What is the SMILES notation for 3-(2-methoxy-4-methylphenoxy)-N-methylpropan-1-amine;oxalic acid?
The canonical SMILES for 3-(2-methoxy-4-methylphenoxy)-N-methylpropan-1-amine;oxalic acid is CNCCCOc1ccc(C)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 3-(2-methoxy-4-methylphenoxy)-N-methylpropan-1-amine;oxalic acid?
The InChIKey is GRYAUWDYXKTTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2.C2H2O4/c1-10-5-6-11(12(9-10)14-3)15-8-4-7-13-2;3-1(4)2(5)6/h5-6,9,13H,4,7-8H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 3-(2-methoxy-4-methylphenoxy)-N-methylpropan-1-amine;oxalic acid?
3-(2-methoxy-4-methylphenoxy)-N-methylpropan-1-amine;oxalic acid has a molecular weight of 299.32 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-methylphenoxy)-N-methylpropan-1-amine;oxalic acid is sourced from PubChem (CID 2949214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).