4-[3-[3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propoxy]-N-methylaniline

C22H29ClN2O — CID 164906527

IUPAC4-[3-[3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propoxy]-N-methylaniline
SMILESCNc1ccc(OCCCN2CCC(c3cccc(Cl)c3)C2(C)C)cc1
InChIInChI=1S/C22H29ClN2O/c1-22(2)21(17-6-4-7-18(23)16-17)12-14-25(22)13-5-15-26-20-10-8-19(24-3)9-11-20/h4,6-11,16,21,24H,5,12-15H2,1-3H3
InChIKeyCIVWPSDFPUWQKT-UHFFFAOYSA-N
MW372.94 g/mol
LogP5.42
Rot. Bonds7

About 4-[3-[3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propoxy]-N-methylaniline

4-[3-[3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propoxy]-N-methylaniline (PubChem CID 164906527) has the molecular formula C22H29ClN2O and a molecular weight of 372.94 g/mol. Its IUPAC name is 4-[3-[3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propoxy]-N-methylaniline.

Molecular Properties

Compound Name4-[3-[3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propoxy]-N-methylaniline
PubChem CID164906527
Molecular FormulaC22H29ClN2O
Molecular Weight372.94 g/mol
Exact Mass372.20
IUPAC Name4-[3-[3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propoxy]-N-methylaniline
SMILESCNc1ccc(OCCCN2CCC(c3cccc(Cl)c3)C2(C)C)cc1
InChIInChI=1S/C22H29ClN2O/c1-22(2)21(17-6-4-7-18(23)16-17)12-14-25(22)13-5-15-26-20-10-8-19(24-3)9-11-20/h4,6-11,16,21,24H,5,12-15H2,1-3H3
InChIKeyCIVWPSDFPUWQKT-UHFFFAOYSA-N
XLogP5.42
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.94
LogP ≤ 55.42
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

4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propoxy]-N-methylaniline;ethane
CID 164906429
N-[4-[3-[2,2-dimethyl-3-(3-methylphenyl)pyrrolidin-1-yl]propoxy]phenyl]-N-methylmethanesulfonamide
CID 164906204
1-[3-(3-chlorophenyl)pyrrolidin-1-yl]-3-[4-(methylamino)phenoxy]propan-2-ol
CID 164906480
1-[2-(3-chlorophenoxy)ethyl]-N-methylpiperidin-4-amine
CID 119923695
(2R)-3-(4-butoxyphenyl)sulfonyl-2-(3-chlorophenyl)-1,3-thiazolidine
CID 40548155
1-[1-[2-(3-chlorophenoxy)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 81490255
3-chloro-N-[4-(4-methylphenoxy)butyl]aniline
CID 82096501
1-[3-(4-chlorophenoxy)propyl]-4-ethylpiperidine
CID 159435771
N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806277
1-[3-(4-chlorophenoxy)propyl]-4-phenylpiperidine;hydrochloride
CID 139776325
N-[(3-chlorophenyl)methyl]-4-hexoxyaniline
CID 54798771
1-(2,4-dichlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide
CID 133194312

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propoxy]-N-methylaniline?
The IUPAC name of 4-[3-[3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propoxy]-N-methylaniline (CID 164906527) is 4-[3-[3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propoxy]-N-methylaniline.
What is the SMILES notation for 4-[3-[3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propoxy]-N-methylaniline?
The canonical SMILES for 4-[3-[3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propoxy]-N-methylaniline is CNc1ccc(OCCCN2CCC(c3cccc(Cl)c3)C2(C)C)cc1.
What is the InChIKey of 4-[3-[3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propoxy]-N-methylaniline?
The InChIKey is CIVWPSDFPUWQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O/c1-22(2)21(17-6-4-7-18(23)16-17)12-14-25(22)13-5-15-26-20-10-8-19(24-3)9-11-20/h4,6-11,16,21,24H,5,12-15H2,1-3H3.
What are the key properties of 4-[3-[3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propoxy]-N-methylaniline?
4-[3-[3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propoxy]-N-methylaniline has a molecular weight of 372.94 g/mol, XLogP of 5.42, 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)-2,2-dimethylpyrrolidin-1-yl]propoxy]-N-methylaniline is sourced from PubChem (CID 164906527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).