2-(3,4-dichlorophenoxy)-N-methylethanamine;oxalic acid

C11H13Cl2NO5 — CID 2949404

IUPAC2-(3,4-dichlorophenoxy)-N-methylethanamine;oxalic acid
SMILESCNCCOc1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C9H11Cl2NO.C2H2O4/c1-12-4-5-13-7-2-3-8(10)9(11)6-7;3-1(4)2(5)6/h2-3,6,12H,4-5H2,1H3;(H,3,4)(H,5,6)
InChIKeySMFXPZTUCBZWAX-UHFFFAOYSA-N
MW310.13 g/mol
LogP1.75
Rot. Bonds4

About 2-(3,4-dichlorophenoxy)-N-methylethanamine;oxalic acid

2-(3,4-dichlorophenoxy)-N-methylethanamine;oxalic acid (PubChem CID 2949404) has the molecular formula C11H13Cl2NO5 and a molecular weight of 310.13 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-N-methylethanamine;oxalic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-N-methylethanamine;oxalic acid
PubChem CID2949404
Molecular FormulaC11H13Cl2NO5
Molecular Weight310.13 g/mol
Exact Mass309.02
IUPAC Name2-(3,4-dichlorophenoxy)-N-methylethanamine;oxalic acid
SMILESCNCCOc1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C9H11Cl2NO.C2H2O4/c1-12-4-5-13-7-2-3-8(10)9(11)6-7;3-1(4)2(5)6/h2-3,6,12H,4-5H2,1H3;(H,3,4)(H,5,6)
InChIKeySMFXPZTUCBZWAX-UHFFFAOYSA-N
XLogP1.75
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.13
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3,4-dichlorophenoxy)-N-methylethanamine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-N-methylethanamine;oxalic acid?
The IUPAC name of 2-(3,4-dichlorophenoxy)-N-methylethanamine;oxalic acid (CID 2949404) is 2-(3,4-dichlorophenoxy)-N-methylethanamine;oxalic acid.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-N-methylethanamine;oxalic acid?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-N-methylethanamine;oxalic acid is CNCCOc1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-N-methylethanamine;oxalic acid?
The InChIKey is SMFXPZTUCBZWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NO.C2H2O4/c1-12-4-5-13-7-2-3-8(10)9(11)6-7;3-1(4)2(5)6/h2-3,6,12H,4-5H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(3,4-dichlorophenoxy)-N-methylethanamine;oxalic acid?
2-(3,4-dichlorophenoxy)-N-methylethanamine;oxalic acid has a molecular weight of 310.13 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-N-methylethanamine;oxalic acid is sourced from PubChem (CID 2949404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).