4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane

C22H31ClN2O — CID 164906429

IUPAC4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane
SMILESCC.CNc1ccc(OCCCN2CCC(c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C20H25ClN2O.C2H6/c1-22-19-6-8-20(9-7-19)24-13-3-11-23-12-10-17(15-23)16-4-2-5-18(21)14-16;1-2/h2,4-9,14,17,22H,3,10-13,15H2,1H3;1-2H3
InChIKeyONTIINPVZJOCFB-UHFFFAOYSA-N
MW374.96 g/mol
LogP5.67
Rot. Bonds7

About 4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane

4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane (PubChem CID 164906429) has the molecular formula C22H31ClN2O and a molecular weight of 374.96 g/mol. Its IUPAC name is 4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane.

Molecular Properties

Compound Name4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane
PubChem CID164906429
Molecular FormulaC22H31ClN2O
Molecular Weight374.96 g/mol
Exact Mass374.21
IUPAC Name4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane
SMILESCC.CNc1ccc(OCCCN2CCC(c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C20H25ClN2O.C2H6/c1-22-19-6-8-20(9-7-19)24-13-3-11-23-12-10-17(15-23)16-4-2-5-18(21)14-16;1-2/h2,4-9,14,17,22H,3,10-13,15H2,1H3;1-2H3
InChIKeyONTIINPVZJOCFB-UHFFFAOYSA-N
XLogP5.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.96
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[4-(methylamino)phenoxy]propan-2-ol
CID 164906480
4-[3-[3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propoxy]-N-methylaniline
CID 164906527
1-[3-(4-chlorophenoxy)propyl]-4-phenylpiperidine;hydrochloride
CID 139776325
[1-[3-(3-chlorophenoxy)propyl]pyrrolidin-3-yl]methanol
CID 111442585
1-[3-(4-chlorophenoxy)propyl]-3-methylpyrrolidine
CID 138636815
1-[3-(3-chlorophenoxy)propyl]piperidin-3-ol
CID 110908224
3-[3-[4-(3-chlorophenyl)piperidin-1-yl]propoxy]phthalaldehyde
CID 166701436
1-[2-(3-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine
CID 119923695
5-[(3R)-1-[3-(3-chlorophenoxy)propyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 95149279
3-(3-chlorophenyl)-1-[(2,4,6-trimethoxyphenyl)methyl]pyrrolidine
CID 77086698
N-methyl-3-[1-[2-(methylamino)ethyl]piperidin-4-yl]aniline
CID 145463368
5-[[3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 77080163

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane?
The IUPAC name of 4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane (CID 164906429) is 4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane.
What is the SMILES notation for 4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane?
The canonical SMILES for 4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane is CC.CNc1ccc(OCCCN2CCC(c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of 4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane?
The InChIKey is ONTIINPVZJOCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O.C2H6/c1-22-19-6-8-20(9-7-19)24-13-3-11-23-12-10-17(15-23)16-4-2-5-18(21)14-16;1-2/h2,4-9,14,17,22H,3,10-13,15H2,1H3;1-2H3.
What are the key properties of 4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane?
4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane has a molecular weight of 374.96 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane is sourced from PubChem (CID 164906429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).