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

C17H19Cl4NO3 — CID 2951020

IUPAC2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride
SMILESCOc1cc(CNCCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C17H18Cl3NO3.ClH/c1-23-16-7-11(9-21-4-5-22)6-15(20)17(16)24-10-12-2-3-13(18)8-14(12)19;/h2-3,6-8,21-22H,4-5,9-10H2,1H3;1H
InChIKeyXDIWTUZLHKDILX-UHFFFAOYSA-N
MW427.16 g/mol
LogP4.74
Rot. Bonds8

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

2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride (PubChem CID 2951020) has the molecular formula C17H19Cl4NO3 and a molecular weight of 427.16 g/mol. Its IUPAC name is 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride
PubChem CID2951020
Molecular FormulaC17H19Cl4NO3
Molecular Weight427.16 g/mol
Exact Mass425.01
IUPAC Name2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride
SMILESCOc1cc(CNCCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C17H18Cl3NO3.ClH/c1-23-16-7-11(9-21-4-5-22)6-15(20)17(16)24-10-12-2-3-13(18)8-14(12)19;/h2-3,6-8,21-22H,4-5,9-10H2,1H3;1H
InChIKeyXDIWTUZLHKDILX-UHFFFAOYSA-N
XLogP4.74
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.16
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride?
The IUPAC name of 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride (CID 2951020) is 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride.
What is the SMILES notation for 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride?
The canonical SMILES for 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride is COc1cc(CNCCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride?
The InChIKey is XDIWTUZLHKDILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3NO3.ClH/c1-23-16-7-11(9-21-4-5-22)6-15(20)17(16)24-10-12-2-3-13(18)8-14(12)19;/h2-3,6-8,21-22H,4-5,9-10H2,1H3;1H.
What are the key properties of 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride?
2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride has a molecular weight of 427.16 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride is sourced from PubChem (CID 2951020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).