2-methyl-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid

C22H29NO6 — CID 2922679

IUPAC2-methyl-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid
SMILESCC(C)(C)NCCOCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H27NO2.C2H2O4/c1-20(2,3)21-13-14-22-15-16-23-19-12-8-7-11-18(19)17-9-5-4-6-10-17;3-1(4)2(5)6/h4-12,21H,13-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyBODFWQLPOFRGAC-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.29
Rot. Bonds8

About 2-methyl-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid

2-methyl-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid (PubChem CID 2922679) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid.

Molecular Properties

Compound Name2-methyl-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid
PubChem CID2922679
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name2-methyl-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid
SMILESCC(C)(C)NCCOCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H27NO2.C2H2O4/c1-20(2,3)21-13-14-22-15-16-23-19-12-8-7-11-18(19)17-9-5-4-6-10-17;3-1(4)2(5)6/h4-12,21H,13-16H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyBODFWQLPOFRGAC-UHFFFAOYSA-N
XLogP3.29
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.29
H-Bond Donors ≤ 53
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-methyl-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid?
The IUPAC name of 2-methyl-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid (CID 2922679) is 2-methyl-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid.
What is the SMILES notation for 2-methyl-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid?
The canonical SMILES for 2-methyl-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid is CC(C)(C)NCCOCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 2-methyl-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid?
The InChIKey is BODFWQLPOFRGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2.C2H2O4/c1-20(2,3)21-13-14-22-15-16-23-19-12-8-7-11-18(19)17-9-5-4-6-10-17;3-1(4)2(5)6/h4-12,21H,13-16H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 2-methyl-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid?
2-methyl-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid has a molecular weight of 403.48 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[2-(2-phenylphenoxy)ethoxy]ethyl]propan-2-amine;oxalic acid is sourced from PubChem (CID 2922679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).