2-[3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride

C20H27Cl5N2O3 — CID 17214160

About 2-[3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride

2-[3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride (PubChem CID 17214160) has the molecular formula C20H27Cl5N2O3 and a molecular weight of 520.71 g/mol. Its IUPAC name is 2-[3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride.

Molecular Properties

• Compound Name: 2-[3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride
• PubChem CID: 17214160
• Molecular Formula: C20H27Cl5N2O3
• Molecular Weight: 520.71 g/mol
• Exact Mass: 518.05
• IUPAC Name: 2-[3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride
• SMILES: COc1cc(CNCCCNCCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl.Cl.Cl
• InChI: InChI=1S/C20H25Cl3N2O3.2ClH/c1-27-19-10-14(12-25-6-2-5-24-7-8-26)9-18(23)20(19)28-13-15-3-4-16(21)11-17(15)22;;/h3-4,9-11,24-26H,2,5-8,12-13H2,1H3;2*1H
• InChIKey: KKLOIYMANNIMLZ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 62.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.71
LogP ≤ 5	5.14
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 2-[3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride?

The IUPAC name of 2-[3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride (CID 17214160) is 2-[3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride.

What is the SMILES notation for 2-[3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride?

The canonical SMILES for 2-[3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride is COc1cc(CNCCCNCCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl.Cl.Cl.

What is the InChIKey of 2-[3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride?

The InChIKey is KKLOIYMANNIMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl3N2O3.2ClH/c1-27-19-10-14(12-25-6-2-5-24-7-8-26)9-18(23)20(19)28-13-15-3-4-16(21)11-17(15)22;;/h3-4,9-11,24-26H,2,5-8,12-13H2,1H3;2*1H.

What are the key properties of 2-[3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride?

2-[3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride has a molecular weight of 520.71 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride is sourced from PubChem (CID 17214160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).