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

C16H24ClNO5 — CID 2935978

IUPAC2-(2-tert-butyl-4-chlorophenoxy)-N,N-dimethylethanamine;oxalic acid
SMILESCN(C)CCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C14H22ClNO.C2H2O4/c1-14(2,3)12-10-11(15)6-7-13(12)17-9-8-16(4)5;3-1(4)2(5)6/h6-7,10H,8-9H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyXSOWAAHXHRWQCS-UHFFFAOYSA-N
MW345.82 g/mol
LogP2.73
Rot. Bonds4

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

2-(2-tert-butyl-4-chlorophenoxy)-N,N-dimethylethanamine;oxalic acid (PubChem CID 2935978) has the molecular formula C16H24ClNO5 and a molecular weight of 345.82 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-chlorophenoxy)-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-(2-tert-butyl-4-chlorophenoxy)-N,N-dimethylethanamine;oxalic acid
PubChem CID2935978
Molecular FormulaC16H24ClNO5
Molecular Weight345.82 g/mol
Exact Mass345.13
IUPAC Name2-(2-tert-butyl-4-chlorophenoxy)-N,N-dimethylethanamine;oxalic acid
SMILESCN(C)CCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C14H22ClNO.C2H2O4/c1-14(2,3)12-10-11(15)6-7-13(12)17-9-8-16(4)5;3-1(4)2(5)6/h6-7,10H,8-9H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyXSOWAAHXHRWQCS-UHFFFAOYSA-N
XLogP2.73
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.82
LogP ≤ 52.73
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-(2-tert-butyl-4-chlorophenoxy)-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-(2-tert-butyl-4-chlorophenoxy)-N,N-dimethylethanamine;oxalic acid (CID 2935978) is 2-(2-tert-butyl-4-chlorophenoxy)-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-(2-tert-butyl-4-chlorophenoxy)-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-(2-tert-butyl-4-chlorophenoxy)-N,N-dimethylethanamine;oxalic acid is CN(C)CCOc1ccc(Cl)cc1C(C)(C)C.O=C(O)C(=O)O.
What is the InChIKey of 2-(2-tert-butyl-4-chlorophenoxy)-N,N-dimethylethanamine;oxalic acid?
The InChIKey is XSOWAAHXHRWQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO.C2H2O4/c1-14(2,3)12-10-11(15)6-7-13(12)17-9-8-16(4)5;3-1(4)2(5)6/h6-7,10H,8-9H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of 2-(2-tert-butyl-4-chlorophenoxy)-N,N-dimethylethanamine;oxalic acid?
2-(2-tert-butyl-4-chlorophenoxy)-N,N-dimethylethanamine;oxalic acid has a molecular weight of 345.82 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-chlorophenoxy)-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 2935978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).