N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride

C21H28Cl3FN2O — CID 17213859

About N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride

N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride (PubChem CID 17213859) has the molecular formula C21H28Cl3FN2O and a molecular weight of 449.83 g/mol. Its IUPAC name is N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride.

Molecular Properties

• Compound Name: N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
• PubChem CID: 17213859
• Molecular Formula: C21H28Cl3FN2O
• Molecular Weight: 449.83 g/mol
• Exact Mass: 448.13
• IUPAC Name: N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride
• SMILES: CCN1CCCC1CNCc1cc(Cl)ccc1OCc1ccc(F)cc1.Cl.Cl
• InChI: InChI=1S/C21H26ClFN2O.2ClH/c1-2-25-11-3-4-20(25)14-24-13-17-12-18(22)7-10-21(17)26-15-16-5-8-19(23)9-6-16;;/h5-10,12,20,24H,2-4,11,13-15H2,1H3;2*1H
• InChIKey: GERBTVWZJAWLEU-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.83
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?

The IUPAC name of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride (CID 17213859) is N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride.

What is the SMILES notation for N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?

The canonical SMILES for N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride is CCN1CCCC1CNCc1cc(Cl)ccc1OCc1ccc(F)cc1.Cl.Cl.

What is the InChIKey of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?

The InChIKey is GERBTVWZJAWLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O.2ClH/c1-2-25-11-3-4-20(25)14-24-13-17-12-18(22)7-10-21(17)26-15-16-5-8-19(23)9-6-16;;/h5-10,12,20,24H,2-4,11,13-15H2,1H3;2*1H.

What are the key properties of N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride?

N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride has a molecular weight of 449.83 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine;dihydrochloride is sourced from PubChem (CID 17213859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).