2-(2-chloro-4,6-dimethylphenoxy)-N,N-dimethylethanamine;oxalic acid

C14H20ClNO5 — CID 2934973

IUPAC2-(2-chloro-4,6-dimethylphenoxy)-N,N-dimethylethanamine;oxalic acid
SMILESCc1cc(C)c(OCCN(C)C)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C12H18ClNO.C2H2O4/c1-9-7-10(2)12(11(13)8-9)15-6-5-14(3)4;3-1(4)2(5)6/h7-8H,5-6H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyVETDLNHDUHVMIX-UHFFFAOYSA-N
MW317.77 g/mol
LogP2.05
Rot. Bonds4

About 2-(2-chloro-4,6-dimethylphenoxy)-N,N-dimethylethanamine;oxalic acid

2-(2-chloro-4,6-dimethylphenoxy)-N,N-dimethylethanamine;oxalic acid (PubChem CID 2934973) has the molecular formula C14H20ClNO5 and a molecular weight of 317.77 g/mol. Its IUPAC name is 2-(2-chloro-4,6-dimethylphenoxy)-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-(2-chloro-4,6-dimethylphenoxy)-N,N-dimethylethanamine;oxalic acid
PubChem CID2934973
Molecular FormulaC14H20ClNO5
Molecular Weight317.77 g/mol
Exact Mass317.10
IUPAC Name2-(2-chloro-4,6-dimethylphenoxy)-N,N-dimethylethanamine;oxalic acid
SMILESCc1cc(C)c(OCCN(C)C)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C12H18ClNO.C2H2O4/c1-9-7-10(2)12(11(13)8-9)15-6-5-14(3)4;3-1(4)2(5)6/h7-8H,5-6H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyVETDLNHDUHVMIX-UHFFFAOYSA-N
XLogP2.05
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-Chloro-4,6-dimethylphenoxy)ethyl]pyrrolidine
CID 869237
1-[2-(2-Chloro-6-methylphenoxy)ethyl]pyrrolidine oxalate
CID 2847238
4-[3-(2-Chloro-6-methylphenoxy)propyl]morpholine oxalate
CID 2853099
1-{2-[2-(2-Chloro-4,6-dimethylphenoxy)ethoxy]ethyl}-4-methylpiperazine oxalate
CID 2888760
[4-(2,4-Dichloro-6-methylphenoxy)butyl]dimethylamine oxalate
CID 2934086
{2-[2-(2-Tert-butyl-4-chlorophenoxy)ethoxy]ethyl}dimethylamine oxalate
CID 2934220
[2-(2-Tert-butyl-4-chlorophenoxy)ethyl]dimethylamine oxalate
CID 2935978
[2-(2-Allyl-4-chlorophenoxy)ethyl]dimethylamine oxalate
CID 2936055
{2-[2-(2-Allyl-4-chlorophenoxy)ethoxy]ethyl}dimethylamine oxalate
CID 2936109
4-[2-(2-Chloro-4,6-dimethylphenoxy)ethyl]morpholine
CID 869403
2-(2-chloro-6-methylphenoxy)-N,N-diethylethanamine
CID 867184
{2-[2-(2-Chloro-4-methylphenoxy)ethoxy]ethyl}dimethylamine oxalate
CID 2934202

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,6-dimethylphenoxy)-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-(2-chloro-4,6-dimethylphenoxy)-N,N-dimethylethanamine;oxalic acid (CID 2934973) is 2-(2-chloro-4,6-dimethylphenoxy)-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-(2-chloro-4,6-dimethylphenoxy)-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-(2-chloro-4,6-dimethylphenoxy)-N,N-dimethylethanamine;oxalic acid is Cc1cc(C)c(OCCN(C)C)c(Cl)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-(2-chloro-4,6-dimethylphenoxy)-N,N-dimethylethanamine;oxalic acid?
The InChIKey is VETDLNHDUHVMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO.C2H2O4/c1-9-7-10(2)12(11(13)8-9)15-6-5-14(3)4;3-1(4)2(5)6/h7-8H,5-6H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 2-(2-chloro-4,6-dimethylphenoxy)-N,N-dimethylethanamine;oxalic acid?
2-(2-chloro-4,6-dimethylphenoxy)-N,N-dimethylethanamine;oxalic acid has a molecular weight of 317.77 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,6-dimethylphenoxy)-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 2934973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).