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

C21H27Cl3N2O3 — CID 66537534

IUPAC2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol
SMILESCCOc1cc(CNCCCNCCO)c(Cl)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H27Cl3N2O3/c1-2-28-20-10-16(13-26-7-3-6-25-8-9-27)19(24)12-21(20)29-14-15-4-5-17(22)11-18(15)23/h4-5,10-12,25-27H,2-3,6-9,13-14H2,1H3
InChIKeyROEQRUYSMCTLEN-UHFFFAOYSA-N
MW461.82 g/mol
LogP4.69
Rot. Bonds13

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

2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol (PubChem CID 66537534) has the molecular formula C21H27Cl3N2O3 and a molecular weight of 461.82 g/mol. Its IUPAC name is 2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol.

Molecular Properties

Compound Name2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol
PubChem CID66537534
Molecular FormulaC21H27Cl3N2O3
Molecular Weight461.82 g/mol
Exact Mass460.11
IUPAC Name2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol
SMILESCCOc1cc(CNCCCNCCO)c(Cl)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H27Cl3N2O3/c1-2-28-20-10-16(13-26-7-3-6-25-8-9-27)19(24)12-21(20)29-14-15-4-5-17(22)11-18(15)23/h4-5,10-12,25-27H,2-3,6-9,13-14H2,1H3
InChIKeyROEQRUYSMCTLEN-UHFFFAOYSA-N
XLogP4.69
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.82
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66531220
2-[3-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]propylamino]ethanol
CID 66537972
5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66531698
2-[2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66537637
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66532640
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 66529661
2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
CID 66537571
2-[3-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214062
3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol
CID 66534180
2-[3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propylamino]ethanol
CID 17214095
2-[3-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214038
2-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol
CID 4720644

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol?
The IUPAC name of 2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol (CID 66537534) is 2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol.
What is the SMILES notation for 2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol?
The canonical SMILES for 2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol is CCOc1cc(CNCCCNCCO)c(Cl)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol?
The InChIKey is ROEQRUYSMCTLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl3N2O3/c1-2-28-20-10-16(13-26-7-3-6-25-8-9-27)19(24)12-21(20)29-14-15-4-5-17(22)11-18(15)23/h4-5,10-12,25-27H,2-3,6-9,13-14H2,1H3.
What are the key properties of 2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol?
2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol has a molecular weight of 461.82 g/mol, XLogP of 4.69, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol is sourced from PubChem (CID 66537534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).