N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride

C21H27BrCl4N2O2 — CID 17289446

About N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride

N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride (PubChem CID 17289446) has the molecular formula C21H27BrCl4N2O2 and a molecular weight of 561.18 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride.

Molecular Properties

• Compound Name: N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
• PubChem CID: 17289446
• Molecular Formula: C21H27BrCl4N2O2
• Molecular Weight: 561.18 g/mol
• Exact Mass: 558.00
• IUPAC Name: N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
• SMILES: Cl.Cl.Clc1ccc(COc2ccc(Br)cc2CNCCCN2CCOCC2)c(Cl)c1
• InChI: InChI=1S/C21H25BrCl2N2O2.2ClH/c22-18-3-5-21(28-15-16-2-4-19(23)13-20(16)24)17(12-18)14-25-6-1-7-26-8-10-27-11-9-26;;/h2-5,12-13,25H,1,6-11,14-15H2;2*1H
• InChIKey: QFTPCGJNPQUGIO-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.18
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride?

The IUPAC name of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride (CID 17289446) is N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride.

What is the SMILES notation for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride?

The canonical SMILES for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride is Cl.Cl.Clc1ccc(COc2ccc(Br)cc2CNCCCN2CCOCC2)c(Cl)c1.

What is the InChIKey of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride?

The InChIKey is QFTPCGJNPQUGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrCl2N2O2.2ClH/c22-18-3-5-21(28-15-16-2-4-19(23)13-20(16)24)17(12-18)14-25-6-1-7-26-8-10-27-11-9-26;;/h2-5,12-13,25H,1,6-11,14-15H2;2*1H.

What are the key properties of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride?

N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride has a molecular weight of 561.18 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride is sourced from PubChem (CID 17289446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).