2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride

C20H27Cl2N3O — CID 119889816

IUPAC2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride
SMILESCN(C)c1cccc(C2CCCN2C(=O)Cc2ccc(N)cc2)c1.Cl.Cl
InChIInChI=1S/C20H25N3O.2ClH/c1-22(2)18-6-3-5-16(14-18)19-7-4-12-23(19)20(24)13-15-8-10-17(21)11-9-15;;/h3,5-6,8-11,14,19H,4,7,12-13,21H2,1-2H3;2*1H
InChIKeyIYSMSUVVIFODFI-UHFFFAOYSA-N
MW396.36 g/mol
LogP4.08
Rot. Bonds4

About 2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride

2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride (PubChem CID 119889816) has the molecular formula C20H27Cl2N3O and a molecular weight of 396.36 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride
PubChem CID119889816
Molecular FormulaC20H27Cl2N3O
Molecular Weight396.36 g/mol
Exact Mass395.15
IUPAC Name2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride
SMILESCN(C)c1cccc(C2CCCN2C(=O)Cc2ccc(N)cc2)c1.Cl.Cl
InChIInChI=1S/C20H25N3O.2ClH/c1-22(2)18-6-3-5-16(14-18)19-7-4-12-23(19)20(24)13-15-8-10-17(21)11-9-15;;/h3,5-6,8-11,14,19H,4,7,12-13,21H2,1-2H3;2*1H
InChIKeyIYSMSUVVIFODFI-UHFFFAOYSA-N
XLogP4.08
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride
CID 120613264
2-(4-aminophenyl)-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119800953
1-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 97237633
1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-5-(4-methoxyphenyl)pentan-1-one
CID 86968725
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone
CID 119889839
2-(4-aminophenyl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119693376
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 50746973
4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 125120944
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 55890097
2-(4-aminophenyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119881275
2-(4-aminophenyl)-1-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethanone
CID 99698262
[(2S)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 124566567

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride (CID 119889816) is 2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride is CN(C)c1cccc(C2CCCN2C(=O)Cc2ccc(N)cc2)c1.Cl.Cl.
What is the InChIKey of 2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride?
The InChIKey is IYSMSUVVIFODFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.2ClH/c1-22(2)18-6-3-5-16(14-18)19-7-4-12-23(19)20(24)13-15-8-10-17(21)11-9-15;;/h3,5-6,8-11,14,19H,4,7,12-13,21H2,1-2H3;2*1H.
What are the key properties of 2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride?
2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride has a molecular weight of 396.36 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119889816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).