1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride

C20H27BrCl4N2O3 — CID 17294719

About 1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride

1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride (PubChem CID 17294719) has the molecular formula C20H27BrCl4N2O3 and a molecular weight of 565.16 g/mol. Its IUPAC name is 1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride.

Molecular Properties

• Compound Name: 1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
• PubChem CID: 17294719
• Molecular Formula: C20H27BrCl4N2O3
• Molecular Weight: 565.16 g/mol
• Exact Mass: 562.00
• IUPAC Name: 1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
• SMILES: COc1cc(CNCCNCC(C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl.Cl.Cl
• InChI: InChI=1S/C20H25BrCl2N2O3.2ClH/c1-13(26)10-24-5-6-25-11-14-7-17(21)20(19(8-14)27-2)28-12-15-3-4-16(22)9-18(15)23;;/h3-4,7-9,13,24-26H,5-6,10-12H2,1-2H3;2*1H
• InChIKey: JLFOUXUXYLBDIS-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 62.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.16
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride?

The IUPAC name of 1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride (CID 17294719) is 1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride.

What is the SMILES notation for 1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride?

The canonical SMILES for 1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride is COc1cc(CNCCNCC(C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl.Cl.Cl.

What is the InChIKey of 1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride?

The InChIKey is JLFOUXUXYLBDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrCl2N2O3.2ClH/c1-13(26)10-24-5-6-25-11-14-7-17(21)20(19(8-14)27-2)28-12-15-3-4-16(22)9-18(15)23;;/h3-4,7-9,13,24-26H,5-6,10-12H2,1-2H3;2*1H.

What are the key properties of 1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride?

1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride has a molecular weight of 565.16 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride is sourced from PubChem (CID 17294719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).