N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine

C21H25Cl3N2O — CID 51986945

About N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine

N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine (PubChem CID 51986945) has the molecular formula C21H25Cl3N2O and a molecular weight of 427.80 g/mol. Its IUPAC name is N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine.

Molecular Properties

• Compound Name: N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
• PubChem CID: 51986945
• Molecular Formula: C21H25Cl3N2O
• Molecular Weight: 427.80 g/mol
• Exact Mass: 426.10
• IUPAC Name: N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
• SMILES: CCN1CCC[C@H]1CNCc1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H25Cl3N2O/c1-2-26-9-3-4-18(26)13-25-12-16-11-17(22)6-8-21(16)27-14-15-5-7-19(23)20(24)10-15/h5-8,10-11,18,25H,2-4,9,12-14H2,1H3/t18-/m0/s1
• InChIKey: VYXHMSVJHXEUAY-SFHVURJKSA-N
• XLogP: 5.80
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.80
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?

The IUPAC name of N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine (CID 51986945) is N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine.

What is the SMILES notation for N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?

The canonical SMILES for N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine is CCN1CCC[C@H]1CNCc1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?

The InChIKey is VYXHMSVJHXEUAY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25Cl3N2O/c1-2-26-9-3-4-18(26)13-25-12-16-11-17(22)6-8-21(16)27-14-15-5-7-19(23)20(24)10-15/h5-8,10-11,18,25H,2-4,9,12-14H2,1H3/t18-/m0/s1.

What are the key properties of N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine?

N-[[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine has a molecular weight of 427.80 g/mol, XLogP of 5.80, 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-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 51986945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).