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

C16H24ClNO6 — CID 2933999

IUPAC2-[2-(4-chloro-3-ethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid
SMILESCCc1cc(OCCOCCN(C)C)ccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C14H22ClNO2.C2H2O4/c1-4-12-11-13(5-6-14(12)15)18-10-9-17-8-7-16(2)3;3-1(4)2(5)6/h5-6,11H,4,7-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyDOKFCKODYMGBAF-UHFFFAOYSA-N
MW361.82 g/mol
LogP2.02
Rot. Bonds8

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

2-[2-(4-chloro-3-ethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid (PubChem CID 2933999) has the molecular formula C16H24ClNO6 and a molecular weight of 361.82 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-ethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-3-ethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid
PubChem CID2933999
Molecular FormulaC16H24ClNO6
Molecular Weight361.82 g/mol
Exact Mass361.13
IUPAC Name2-[2-(4-chloro-3-ethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid
SMILESCCc1cc(OCCOCCN(C)C)ccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C14H22ClNO2.C2H2O4/c1-4-12-11-13(5-6-14(12)15)18-10-9-17-8-7-16(2)3;3-1(4)2(5)6/h5-6,11H,4,7-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyDOKFCKODYMGBAF-UHFFFAOYSA-N
XLogP2.02
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.82
LogP ≤ 52.02
H-Bond Donors ≤ 52
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 2-[2-(4-chloro-3-ethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-[2-(4-chloro-3-ethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid (CID 2933999) is 2-[2-(4-chloro-3-ethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-[2-(4-chloro-3-ethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-[2-(4-chloro-3-ethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid is CCc1cc(OCCOCCN(C)C)ccc1Cl.O=C(O)C(=O)O.
What is the InChIKey of 2-[2-(4-chloro-3-ethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
The InChIKey is DOKFCKODYMGBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2.C2H2O4/c1-4-12-11-13(5-6-14(12)15)18-10-9-17-8-7-16(2)3;3-1(4)2(5)6/h5-6,11H,4,7-10H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2-[2-(4-chloro-3-ethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
2-[2-(4-chloro-3-ethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid has a molecular weight of 361.82 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-ethylphenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 2933999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).