1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine;oxalic acid

C17H25NO5 — CID 2846771

IUPAC1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine;oxalic acid
SMILESCc1ccc(C)c(OCCCN2CCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H23NO.C2H2O4/c1-13-6-7-14(2)15(12-13)17-11-5-10-16-8-3-4-9-16;3-1(4)2(5)6/h6-7,12H,3-5,8-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNTBVOLUCMGDZNK-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.32
Rot. Bonds5

About 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine;oxalic acid

1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine;oxalic acid (PubChem CID 2846771) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine;oxalic acid
PubChem CID2846771
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine;oxalic acid
SMILESCc1ccc(C)c(OCCCN2CCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H23NO.C2H2O4/c1-13-6-7-14(2)15(12-13)17-11-5-10-16-8-3-4-9-16;3-1(4)2(5)6/h6-7,12H,3-5,8-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNTBVOLUCMGDZNK-UHFFFAOYSA-N
XLogP2.32
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine;oxalic acid?
The IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine;oxalic acid (CID 2846771) is 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine;oxalic acid?
The canonical SMILES for 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine;oxalic acid is Cc1ccc(C)c(OCCCN2CCCC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine;oxalic acid?
The InChIKey is NTBVOLUCMGDZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO.C2H2O4/c1-13-6-7-14(2)15(12-13)17-11-5-10-16-8-3-4-9-16;3-1(4)2(5)6/h6-7,12H,3-5,8-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine;oxalic acid?
1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine;oxalic acid has a molecular weight of 323.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 2846771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).