2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol

C20H25Cl2FN2O3 — CID 66537743

IUPAC2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol
SMILESCOc1cc(CNCCCNCCO)c(Cl)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C20H25Cl2FN2O3/c1-27-19-10-14(12-25-7-3-6-24-8-9-26)17(22)11-20(19)28-13-15-16(21)4-2-5-18(15)23/h2,4-5,10-11,24-26H,3,6-9,12-13H2,1H3
InChIKeyMGGZYJKAPJTOBS-UHFFFAOYSA-N
MW431.34 g/mol
LogP3.78
Rot. Bonds12

About 2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol

2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol (PubChem CID 66537743) has the molecular formula C20H25Cl2FN2O3 and a molecular weight of 431.34 g/mol. Its IUPAC name is 2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol.

Molecular Properties

Compound Name2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol
PubChem CID66537743
Molecular FormulaC20H25Cl2FN2O3
Molecular Weight431.34 g/mol
Exact Mass430.12
IUPAC Name2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol
SMILESCOc1cc(CNCCCNCCO)c(Cl)cc1OCc1c(F)cccc1Cl
InChIInChI=1S/C20H25Cl2FN2O3/c1-27-19-10-14(12-25-7-3-6-24-8-9-26)17(22)11-20(19)28-13-15-16(21)4-2-5-18(15)23/h2,4-5,10-11,24-26H,3,6-9,12-13H2,1H3
InChIKeyMGGZYJKAPJTOBS-UHFFFAOYSA-N
XLogP3.78
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 53.78
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-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]ethanol
CID 66537733
2-[3-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propylamino]ethanol
CID 17214251
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 66530086
2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 66530031
2-[2-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]ethanol
CID 66537211
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66531690
2-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 66530003
2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol
CID 66537729
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531671
2,6-dichloro-4-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 66540222
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine
CID 66537734
2-[2-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66537265

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol?
The IUPAC name of 2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol (CID 66537743) is 2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol.
What is the SMILES notation for 2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol?
The canonical SMILES for 2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol is COc1cc(CNCCCNCCO)c(Cl)cc1OCc1c(F)cccc1Cl.
What is the InChIKey of 2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol?
The InChIKey is MGGZYJKAPJTOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2FN2O3/c1-27-19-10-14(12-25-7-3-6-24-8-9-26)17(22)11-20(19)28-13-15-16(21)4-2-5-18(15)23/h2,4-5,10-11,24-26H,3,6-9,12-13H2,1H3.
What are the key properties of 2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol?
2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol has a molecular weight of 431.34 g/mol, XLogP of 3.78, 12 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-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol is sourced from PubChem (CID 66537743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).