1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid

C22H26ClNO5 — CID 18986899

IUPAC1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid
SMILESClc1ccc(OCCc2ccccc2)c(CCN2CCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H24ClNO.C2H2O4/c21-19-8-9-20(23-15-11-17-6-2-1-3-7-17)18(16-19)10-14-22-12-4-5-13-22;3-1(4)2(5)6/h1-3,6-9,16H,4-5,10-15H2;(H,3,4)(H,5,6)
InChIKeyKFLNPJIWSWGFPP-UHFFFAOYSA-N
MW419.91 g/mol
LogP3.76
Rot. Bonds7

About 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid

1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid (PubChem CID 18986899) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid.

Molecular Properties

Compound Name1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid
PubChem CID18986899
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Name1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid
SMILESClc1ccc(OCCc2ccccc2)c(CCN2CCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H24ClNO.C2H2O4/c21-19-8-9-20(23-15-11-17-6-2-1-3-7-17)18(16-19)10-14-22-12-4-5-13-22;3-1(4)2(5)6/h1-3,6-9,16H,4-5,10-15H2;(H,3,4)(H,5,6)
InChIKeyKFLNPJIWSWGFPP-UHFFFAOYSA-N
XLogP3.76
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.76
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

Asenapine Maleate
CID 6917875
1-[2-(2-Chloro-6-methylphenoxy)ethyl]pyrrolidine oxalate
CID 2847238
5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole maleate
CID 11954293
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
N-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986854
N-[2-[3,5-dichloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986855
N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986865
N-[2-[3-[2-(3-chlorophenyl)ethoxy]-4-methoxyphenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986872
N,N-di-n-propyl-4-[5-chloro-2-(2-phenylethoxy)phenyl]butylamine oxalate
CID 18986873
oxalic acid;N-[2-[2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine
CID 18986909
CID 2865674
CID 2865674

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid?
The IUPAC name of 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid (CID 18986899) is 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid.
What is the SMILES notation for 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid?
The canonical SMILES for 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid is Clc1ccc(OCCc2ccccc2)c(CCN2CCCC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid?
The InChIKey is KFLNPJIWSWGFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO.C2H2O4/c21-19-8-9-20(23-15-11-17-6-2-1-3-7-17)18(16-19)10-14-22-12-4-5-13-22;3-1(4)2(5)6/h1-3,6-9,16H,4-5,10-15H2;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid?
1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid has a molecular weight of 419.91 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine;oxalic acid is sourced from PubChem (CID 18986899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).