3-(2-aminophenyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]propanamide;dihydrochloride

C19H26Cl2FN3O — CID 120612427

IUPAC3-(2-aminophenyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]propanamide;dihydrochloride
SMILESCN(C)C(CNC(=O)CCc1ccccc1N)c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C19H24FN3O.2ClH/c1-23(2)18(15-7-10-16(20)11-8-15)13-22-19(24)12-9-14-5-3-4-6-17(14)21;;/h3-8,10-11,18H,9,12-13,21H2,1-2H3,(H,22,24);2*1H
InChIKeyJMOSPYFHAUPKMP-UHFFFAOYSA-N
MW402.34 g/mol
LogP3.60
Rot. Bonds7

About 3-(2-aminophenyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]propanamide;dihydrochloride

3-(2-aminophenyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]propanamide;dihydrochloride (PubChem CID 120612427) has the molecular formula C19H26Cl2FN3O and a molecular weight of 402.34 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]propanamide;dihydrochloride
PubChem CID120612427
Molecular FormulaC19H26Cl2FN3O
Molecular Weight402.34 g/mol
Exact Mass401.14
IUPAC Name3-(2-aminophenyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]propanamide;dihydrochloride
SMILESCN(C)C(CNC(=O)CCc1ccccc1N)c1ccc(F)cc1.Cl.Cl
InChIInChI=1S/C19H24FN3O.2ClH/c1-23(2)18(15-7-10-16(20)11-8-15)13-22-19(24)12-9-14-5-3-4-6-17(14)21;;/h3-8,10-11,18H,9,12-13,21H2,1-2H3,(H,22,24);2*1H
InChIKeyJMOSPYFHAUPKMP-UHFFFAOYSA-N
XLogP3.60
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 107273267
3-(2-aminophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 107273266
3-(2-aminophenyl)-N-[2-(4-fluorophenoxy)propyl]propanamide
CID 120611352
3-(2-aminophenyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylpropanamide;hydrochloride
CID 120608425
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2-hydroxyphenyl)propanamide
CID 134057323
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-hydroxyphenyl)propanamide
CID 134057068
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2-ethoxyphenyl)propanamide
CID 51251237
3-(2-fluorophenyl)-N-[2-(4-fluorophenyl)propyl]propanamide
CID 110279623
3-(2-aminophenyl)-N-(2-ethyl-4-hydroxybutyl)propanamide;hydrochloride
CID 120610920
3-(2-aminophenyl)-N-(4-hydroxy-2-phenylpentyl)propanamide;hydrochloride
CID 120611894
3-(2-aminophenyl)-N-[3-(dimethylamino)-3-oxopropyl]propanamide;hydrochloride
CID 120609267
(2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid
CID 107835782

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]propanamide;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]propanamide;dihydrochloride (CID 120612427) is 3-(2-aminophenyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]propanamide;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]propanamide;dihydrochloride is CN(C)C(CNC(=O)CCc1ccccc1N)c1ccc(F)cc1.Cl.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]propanamide;dihydrochloride?
The InChIKey is JMOSPYFHAUPKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O.2ClH/c1-23(2)18(15-7-10-16(20)11-8-15)13-22-19(24)12-9-14-5-3-4-6-17(14)21;;/h3-8,10-11,18H,9,12-13,21H2,1-2H3,(H,22,24);2*1H.
What are the key properties of 3-(2-aminophenyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]propanamide;dihydrochloride?
3-(2-aminophenyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]propanamide;dihydrochloride has a molecular weight of 402.34 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]propanamide;dihydrochloride is sourced from PubChem (CID 120612427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).