1-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine;oxalic acid

C15H20ClNO5 — CID 2847238

IUPAC1-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine;oxalic acid
SMILESCc1cccc(Cl)c1OCCN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C13H18ClNO.C2H2O4/c1-11-5-4-6-12(14)13(11)16-10-9-15-7-2-3-8-15;3-1(4)2(5)6/h4-6H,2-3,7-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyLPPUMADFQBKVCR-UHFFFAOYSA-N
MW329.78 g/mol
LogP2.28
Rot. Bonds4

About 1-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine;oxalic acid

1-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine;oxalic acid (PubChem CID 2847238) has the molecular formula C15H20ClNO5 and a molecular weight of 329.78 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine;oxalic acid
PubChem CID2847238
Molecular FormulaC15H20ClNO5
Molecular Weight329.78 g/mol
Exact Mass329.10
IUPAC Name1-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine;oxalic acid
SMILESCc1cccc(Cl)c1OCCN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C13H18ClNO.C2H2O4/c1-11-5-4-6-12(14)13(11)16-10-9-15-7-2-3-8-15;3-1(4)2(5)6/h4-6H,2-3,7-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyLPPUMADFQBKVCR-UHFFFAOYSA-N
XLogP2.28
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.28
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
[2-(2-Chloro-4,6-dimethylphenoxy)ethyl]dimethylamine oxalate
CID 2934973
N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986855
N,N-di-n-propyl-4-[5-chloro-2-(2-phenylethoxy)phenyl]butylamine oxalate
CID 18986873
1-[2-[5-Chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid
CID 18986899
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
[2-(2-Allyl-4-chlorophenoxy)ethyl](2-methoxyethyl)amine oxalate
CID 2922228
1-{2-[2-(2-Tert-butyl-4-chlorophenoxy)ethoxy]ethyl}pyrrolidine oxalate
CID 2922650
[4-(2,4-Dichloro-6-methylphenoxy)butyl]dimethylamine oxalate
CID 2934086
{2-[2-(2-Tert-butyl-4-chlorophenoxy)ethoxy]ethyl}dimethylamine oxalate
CID 2934220
N-benzyl-2-(2-chlorophenoxy)-N-methylethanamine oxalate
CID 2934821

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine;oxalic acid?
The IUPAC name of 1-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine;oxalic acid (CID 2847238) is 1-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 1-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine;oxalic acid?
The canonical SMILES for 1-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine;oxalic acid is Cc1cccc(Cl)c1OCCN1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine;oxalic acid?
The InChIKey is LPPUMADFQBKVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO.C2H2O4/c1-11-5-4-6-12(14)13(11)16-10-9-15-7-2-3-8-15;3-1(4)2(5)6/h4-6H,2-3,7-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine;oxalic acid?
1-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine;oxalic acid has a molecular weight of 329.78 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-methylphenoxy)ethyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 2847238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).