2-(4-chloro-3-ethylphenoxy)-N,N-dimethylethanamine;oxalic acid

C14H20ClNO5 — CID 2936096

IUPAC2-(4-chloro-3-ethylphenoxy)-N,N-dimethylethanamine;oxalic acid
SMILESCCc1cc(OCCN(C)C)ccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C12H18ClNO.C2H2O4/c1-4-10-9-11(5-6-12(10)13)15-8-7-14(2)3;3-1(4)2(5)6/h5-6,9H,4,7-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyDROAQECZOKZIAG-UHFFFAOYSA-N
MW317.77 g/mol
LogP2.00
Rot. Bonds5

About 2-(4-chloro-3-ethylphenoxy)-N,N-dimethylethanamine;oxalic acid

2-(4-chloro-3-ethylphenoxy)-N,N-dimethylethanamine;oxalic acid (PubChem CID 2936096) has the molecular formula C14H20ClNO5 and a molecular weight of 317.77 g/mol. Its IUPAC name is 2-(4-chloro-3-ethylphenoxy)-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-(4-chloro-3-ethylphenoxy)-N,N-dimethylethanamine;oxalic acid
PubChem CID2936096
Molecular FormulaC14H20ClNO5
Molecular Weight317.77 g/mol
Exact Mass317.10
IUPAC Name2-(4-chloro-3-ethylphenoxy)-N,N-dimethylethanamine;oxalic acid
SMILESCCc1cc(OCCN(C)C)ccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C12H18ClNO.C2H2O4/c1-4-10-9-11(5-6-12(10)13)15-8-7-14(2)3;3-1(4)2(5)6/h5-6,9H,4,7-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyDROAQECZOKZIAG-UHFFFAOYSA-N
XLogP2.00
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-chloro-3-ethylphenoxy)-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-(4-chloro-3-ethylphenoxy)-N,N-dimethylethanamine;oxalic acid (CID 2936096) is 2-(4-chloro-3-ethylphenoxy)-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-(4-chloro-3-ethylphenoxy)-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-(4-chloro-3-ethylphenoxy)-N,N-dimethylethanamine;oxalic acid is CCc1cc(OCCN(C)C)ccc1Cl.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-chloro-3-ethylphenoxy)-N,N-dimethylethanamine;oxalic acid?
The InChIKey is DROAQECZOKZIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO.C2H2O4/c1-4-10-9-11(5-6-12(10)13)15-8-7-14(2)3;3-1(4)2(5)6/h5-6,9H,4,7-8H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2-(4-chloro-3-ethylphenoxy)-N,N-dimethylethanamine;oxalic acid?
2-(4-chloro-3-ethylphenoxy)-N,N-dimethylethanamine;oxalic acid has a molecular weight of 317.77 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethylphenoxy)-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 2936096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).