2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride

C21H30Cl4N2O3 — CID 17214144

IUPAC2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride
SMILESCCOc1cc(CNCCCNCCO)cc(Cl)c1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C21H28Cl2N2O3.2ClH/c1-2-27-20-13-17(14-25-9-3-8-24-10-11-26)12-19(23)21(20)28-15-16-4-6-18(22)7-5-16;;/h4-7,12-13,24-26H,2-3,8-11,14-15H2,1H3;2*1H
InChIKeyDJXWLAXXMOGSCJ-UHFFFAOYSA-N
MW500.29 g/mol
LogP4.88
Rot. Bonds13

About 2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride

2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride (PubChem CID 17214144) has the molecular formula C21H30Cl4N2O3 and a molecular weight of 500.29 g/mol. Its IUPAC name is 2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride
PubChem CID17214144
Molecular FormulaC21H30Cl4N2O3
Molecular Weight500.29 g/mol
Exact Mass498.10
IUPAC Name2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride
SMILESCCOc1cc(CNCCCNCCO)cc(Cl)c1OCc1ccc(Cl)cc1.Cl.Cl
InChIInChI=1S/C21H28Cl2N2O3.2ClH/c1-2-27-20-13-17(14-25-9-3-8-24-10-11-26)12-19(23)21(20)28-15-16-4-6-18(22)7-5-16;;/h4-7,12-13,24-26H,2-3,8-11,14-15H2,1H3;2*1H
InChIKeyDJXWLAXXMOGSCJ-UHFFFAOYSA-N
XLogP4.88
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.29
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride with MolForge

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Related Compounds

2-[3-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214142
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289471
2-[3-[(3-chloro-4,5-diethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214206
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 4716925
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethanol
CID 2200261
2-[3-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17214212
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208508
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288906
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-phenylethanamine
CID 4715762
N-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 17289469
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723990
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208514

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride?
The IUPAC name of 2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride (CID 17214144) is 2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride.
What is the SMILES notation for 2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride?
The canonical SMILES for 2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride is CCOc1cc(CNCCCNCCO)cc(Cl)c1OCc1ccc(Cl)cc1.Cl.Cl.
What is the InChIKey of 2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride?
The InChIKey is DJXWLAXXMOGSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O3.2ClH/c1-2-27-20-13-17(14-25-9-3-8-24-10-11-26)12-19(23)21(20)28-15-16-4-6-18(22)7-5-16;;/h4-7,12-13,24-26H,2-3,8-11,14-15H2,1H3;2*1H.
What are the key properties of 2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride?
2-[3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride has a molecular weight of 500.29 g/mol, XLogP of 4.88, 13 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-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride is sourced from PubChem (CID 17214144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).