2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol

C20H26ClFN2O3 — CID 66537571

IUPAC2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
SMILESCCOc1cc(CNCCNCCO)c(Cl)cc1OCc1ccc(F)cc1
InChIInChI=1S/C20H26ClFN2O3/c1-2-26-19-11-16(13-24-8-7-23-9-10-25)18(21)12-20(19)27-14-15-3-5-17(22)6-4-15/h3-6,11-12,23-25H,2,7-10,13-14H2,1H3
InChIKeyDHMXVFWNSGSEOT-UHFFFAOYSA-N
MW396.89 g/mol
LogP3.13
Rot. Bonds12

About 2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol

2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol (PubChem CID 66537571) has the molecular formula C20H26ClFN2O3 and a molecular weight of 396.89 g/mol. Its IUPAC name is 2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
PubChem CID66537571
Molecular FormulaC20H26ClFN2O3
Molecular Weight396.89 g/mol
Exact Mass396.16
IUPAC Name2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
SMILESCCOc1cc(CNCCNCCO)c(Cl)cc1OCc1ccc(F)cc1
InChIInChI=1S/C20H26ClFN2O3/c1-2-26-19-11-16(13-24-8-7-23-9-10-25)18(21)12-20(19)27-14-15-3-5-17(22)6-4-15/h3-6,11-12,23-25H,2,7-10,13-14H2,1H3
InChIKeyDHMXVFWNSGSEOT-UHFFFAOYSA-N
XLogP3.13
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 53.13
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

2-[2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66537637
1-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 66531113
4-[[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66531122
2-[2-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66537265
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethanol
CID 2200261
5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66531698
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 66530676
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66531450
2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol
CID 66537534
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66529477
2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol
CID 66537729
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methoxyethanamine
CID 66530757

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol?
The IUPAC name of 2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol (CID 66537571) is 2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol.
What is the SMILES notation for 2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol?
The canonical SMILES for 2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol is CCOc1cc(CNCCNCCO)c(Cl)cc1OCc1ccc(F)cc1.
What is the InChIKey of 2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol?
The InChIKey is DHMXVFWNSGSEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN2O3/c1-2-26-19-11-16(13-24-8-7-23-9-10-25)18(21)12-20(19)27-14-15-3-5-17(22)6-4-15/h3-6,11-12,23-25H,2,7-10,13-14H2,1H3.
What are the key properties of 2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol?
2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol has a molecular weight of 396.89 g/mol, XLogP of 3.13, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol is sourced from PubChem (CID 66537571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).