3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride

C21H29Cl2N3O — CID 120613264

IUPAC3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride
SMILESCN(C)c1cccc(C2CCCN2C(=O)CCc2ccccc2N)c1.Cl.Cl
InChIInChI=1S/C21H27N3O.2ClH/c1-23(2)18-9-5-8-17(15-18)20-11-6-14-24(20)21(25)13-12-16-7-3-4-10-19(16)22;;/h3-5,7-10,15,20H,6,11-14,22H2,1-2H3;2*1H
InChIKeyICKZYWTUQTWQAU-UHFFFAOYSA-N
MW410.39 g/mol
LogP4.47
Rot. Bonds5

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

3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride (PubChem CID 120613264) has the molecular formula C21H29Cl2N3O and a molecular weight of 410.39 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride
PubChem CID120613264
Molecular FormulaC21H29Cl2N3O
Molecular Weight410.39 g/mol
Exact Mass409.17
IUPAC Name3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride
SMILESCN(C)c1cccc(C2CCCN2C(=O)CCc2ccccc2N)c1.Cl.Cl
InChIInChI=1S/C21H27N3O.2ClH/c1-23(2)18-9-5-8-17(15-18)20-11-6-14-24(20)21(25)13-12-16-7-3-4-10-19(16)22;;/h3-5,7-10,15,20H,6,11-14,22H2,1-2H3;2*1H
InChIKeyICKZYWTUQTWQAU-UHFFFAOYSA-N
XLogP4.47
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 120610436
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CID 120609446
2-(4-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119889816
3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120613570
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
3-(2-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)propan-1-one
CID 54885747
3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one
CID 120613233
1-[3-(2-aminophenyl)propanoyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 120609404
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]ethanone
CID 119889839
1-[3-(2-aminophenyl)propanoyl]-3-methylpiperidine-2-carboxylic acid
CID 107273461
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119291405

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride (CID 120613264) is 3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride is CN(C)c1cccc(C2CCCN2C(=O)CCc2ccccc2N)c1.Cl.Cl.
What is the InChIKey of 3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is ICKZYWTUQTWQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.2ClH/c1-23(2)18-9-5-8-17(15-18)20-11-6-14-24(20)21(25)13-12-16-7-3-4-10-19(16)22;;/h3-5,7-10,15,20H,6,11-14,22H2,1-2H3;2*1H.
What are the key properties of 3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride?
3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 410.39 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 120613264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).