3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride

C18H22ClN3O — CID 120613570

IUPAC3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)N1CCCC1c1cccnc1
InChIInChI=1S/C18H21N3O.ClH/c19-16-7-2-1-5-14(16)9-10-18(22)21-12-4-8-17(21)15-6-3-11-20-13-15;/h1-3,5-7,11,13,17H,4,8-10,12,19H2;1H
InChIKeyMNBHUCJNVCMZLH-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.38
Rot. Bonds4

About 3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride

3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride (PubChem CID 120613570) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
PubChem CID120613570
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)N1CCCC1c1cccnc1
InChIInChI=1S/C18H21N3O.ClH/c19-16-7-2-1-5-14(16)9-10-18(22)21-12-4-8-17(21)15-6-3-11-20-13-15;/h1-3,5-7,11,13,17H,4,8-10,12,19H2;1H
InChIKeyMNBHUCJNVCMZLH-UHFFFAOYSA-N
XLogP3.38
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.38
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

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3-(2-aminophenyl)-1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]propan-1-one;dihydrochloride
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3-(2-aminophenyl)-1-[2-(1H-pyrazol-4-yl)piperidin-1-yl]propan-1-one
CID 120613233
6-amino-1-(2-pyridin-3-ylpyrrolidin-1-yl)hexan-1-one
CID 43579466
4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butanoic acid;hydrochloride
CID 52993705
2-chloro-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]ethanone
CID 14619396
2-(5-amino-2-pyridinyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120647981
3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 120610436
4-hydroxy-1-(2-pyridin-3-ylpyrrolidin-1-yl)pentan-1-one
CID 14233094
2-[3-oxo-3-(2-pyridin-3-ylpyrrolidin-1-yl)propyl]isoindole-1,3-dione
CID 42921889
6-amino-4,4-dimethyl-1-(2-pyridin-3-ylpyrrolidin-1-yl)hexan-1-one
CID 65290350
1-[(2S)-2-pyridin-3-ylpiperidin-1-yl]pentan-1-one
CID 3046833

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride (CID 120613570) is 3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride is Cl.Nc1ccccc1CCC(=O)N1CCCC1c1cccnc1.
What is the InChIKey of 3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
The InChIKey is MNBHUCJNVCMZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O.ClH/c19-16-7-2-1-5-14(16)9-10-18(22)21-12-4-8-17(21)15-6-3-11-20-13-15;/h1-3,5-7,11,13,17H,4,8-10,12,19H2;1H.
What are the key properties of 3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride?
3-(2-aminophenyl)-1-(2-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride has a molecular weight of 331.85 g/mol, XLogP of 3.38, 4 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-pyridin-3-ylpyrrolidin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 120613570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).