2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid

C18H28ClNO6 — CID 2934220

IUPAC2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid
SMILESCN(C)CCOCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C16H26ClNO2.C2H2O4/c1-16(2,3)14-12-13(17)6-7-15(14)20-11-10-19-9-8-18(4)5;3-1(4)2(5)6/h6-7,12H,8-11H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyGNQHIUNFWCWECL-UHFFFAOYSA-N
MW389.88 g/mol
LogP2.75
Rot. Bonds7

About 2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid

2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid (PubChem CID 2934220) has the molecular formula C18H28ClNO6 and a molecular weight of 389.88 g/mol. Its IUPAC name is 2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid
PubChem CID2934220
Molecular FormulaC18H28ClNO6
Molecular Weight389.88 g/mol
Exact Mass389.16
IUPAC Name2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid
SMILESCN(C)CCOCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C16H26ClNO2.C2H2O4/c1-16(2,3)14-12-13(17)6-7-15(14)20-11-10-19-9-8-18(4)5;3-1(4)2(5)6/h6-7,12H,8-11H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyGNQHIUNFWCWECL-UHFFFAOYSA-N
XLogP2.75
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 52.75
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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Related Compounds

(4-chloro-2-Methylphenoxy)acetic acid
CID 7204
MCPA-dimethylammonium
CID 62420
Mecoprop-dimethylammonium
CID 15177291
2-(4-Chloro-2-cyclohexylphenoxy)acetic acid
CID 230826
2-(4-Chloro-2-cycloheptylphenoxy)acetic acid
CID 11514705
2-(2-Allyl-4-chlorophenoxy)acetic acid
CID 248828
Mecoprop diolamine salt
CID 62405
1-[2-(2-Chloro-6-methylphenoxy)ethyl]pyrrolidine oxalate
CID 2847238
[2-(2-Chloro-4,6-dimethylphenoxy)ethyl]dimethylamine oxalate
CID 2934973
[1-(Dimethylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 658406
N-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986840
4-[2-[5-Chloro-2-(2-phenylethoxy)phenyl]ethyl]morpholine;oxalic acid
CID 18986847

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid (CID 2934220) is 2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid is CN(C)CCOCCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O.
What is the InChIKey of 2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
The InChIKey is GNQHIUNFWCWECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2.C2H2O4/c1-16(2,3)14-12-13(17)6-7-15(14)20-11-10-19-9-8-18(4)5;3-1(4)2(5)6/h6-7,12H,8-11H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of 2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid?
2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid has a molecular weight of 389.88 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tert-butyl-4-chlorophenoxy)ethoxy]-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 2934220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).