ethane;3-methoxy-4-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline

C22H32N2O3 — CID 145107874

IUPACethane;3-methoxy-4-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline
SMILESCC.COc1cc(N)ccc1OC1(C)CCN(CCOc2ccccc2)C1
InChIInChI=1S/C20H26N2O3.C2H6/c1-20(25-18-9-8-16(21)14-19(18)23-2)10-11-22(15-20)12-13-24-17-6-4-3-5-7-17;1-2/h3-9,14H,10-13,15,21H2,1-2H3;1-2H3
InChIKeyODTKBQAZERCXCL-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.23
Rot. Bonds7

About ethane;3-methoxy-4-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline

ethane;3-methoxy-4-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline (PubChem CID 145107874) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is ethane;3-methoxy-4-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline.

Molecular Properties

Compound Nameethane;3-methoxy-4-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline
PubChem CID145107874
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Nameethane;3-methoxy-4-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline
SMILESCC.COc1cc(N)ccc1OC1(C)CCN(CCOc2ccccc2)C1
InChIInChI=1S/C20H26N2O3.C2H6/c1-20(25-18-9-8-16(21)14-19(18)23-2)10-11-22(15-20)12-13-24-17-6-4-3-5-7-17;1-2/h3-9,14H,10-13,15,21H2,1-2H3;1-2H3
InChIKeyODTKBQAZERCXCL-UHFFFAOYSA-N
XLogP4.23
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethane;3-(2-methoxy-4-nitrophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine
CID 145108015
2-methyl-6-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline
CID 145107872
3-(3-chlorophenoxy)-3-methyl-1-(2-phenoxyethyl)pyrrolidine
CID 121418539
3-(2-chlorophenoxy)-3-methyl-1-(2-phenoxyethyl)piperidine
CID 121418378
4-methoxy-3-(3-phenoxypropoxy)aniline
CID 62936938
3-(4-chlorophenoxy)-1-[2-(3-ethenylphenoxy)ethyl]-3-methylpyrrolidine
CID 121430055
1-[2-(2-ethenylphenoxy)ethyl]-4-methyl-4-phenoxypiperidine
CID 121429936
3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine
CID 158012628
(3S)-1-[2-(4-methoxyphenoxy)ethyl]-3-phenylpyrrolidin-3-ol
CID 124843631
4-(2-chlorophenoxy)-1-[2-(4-fluorophenoxy)ethyl]-4-methylpiperidine
CID 121418729
[3-methyl-1-[2-(2-phenoxyethoxy)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120771836
4-(4-chlorophenoxy)-4-methyl-1-(4-phenoxybutyl)piperidine
CID 121418465

Frequently Asked Questions

What is the IUPAC name of ethane;3-methoxy-4-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline?
The IUPAC name of ethane;3-methoxy-4-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline (CID 145107874) is ethane;3-methoxy-4-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline.
What is the SMILES notation for ethane;3-methoxy-4-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline?
The canonical SMILES for ethane;3-methoxy-4-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline is CC.COc1cc(N)ccc1OC1(C)CCN(CCOc2ccccc2)C1.
What is the InChIKey of ethane;3-methoxy-4-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline?
The InChIKey is ODTKBQAZERCXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3.C2H6/c1-20(25-18-9-8-16(21)14-19(18)23-2)10-11-22(15-20)12-13-24-17-6-4-3-5-7-17;1-2/h3-9,14H,10-13,15,21H2,1-2H3;1-2H3.
What are the key properties of ethane;3-methoxy-4-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline?
ethane;3-methoxy-4-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline has a molecular weight of 372.51 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methoxy-4-[3-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]oxyaniline is sourced from PubChem (CID 145107874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).