2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride

C19H26Cl3FN2O3 — CID 17294318

IUPAC2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
SMILESCOc1cc(CNCCNCCO)ccc1OCc1ccc(F)cc1Cl.Cl.Cl
InChIInChI=1S/C19H24ClFN2O3.2ClH/c1-25-19-10-14(12-23-7-6-22-8-9-24)2-5-18(19)26-13-15-3-4-16(21)11-17(15)20;;/h2-5,10-11,22-24H,6-9,12-13H2,1H3;2*1H
InChIKeyDIZAMFNXSDXZTJ-UHFFFAOYSA-N
MW455.79 g/mol
LogP3.58
Rot. Bonds11

About 2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride

2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride (PubChem CID 17294318) has the molecular formula C19H26Cl3FN2O3 and a molecular weight of 455.79 g/mol. Its IUPAC name is 2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
PubChem CID17294318
Molecular FormulaC19H26Cl3FN2O3
Molecular Weight455.79 g/mol
Exact Mass454.10
IUPAC Name2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
SMILESCOc1cc(CNCCNCCO)ccc1OCc1ccc(F)cc1Cl.Cl.Cl
InChIInChI=1S/C19H24ClFN2O3.2ClH/c1-25-19-10-14(12-23-7-6-22-8-9-24)2-5-18(19)26-13-15-3-4-16(21)11-17(15)20;;/h2-5,10-11,22-24H,6-9,12-13H2,1H3;2*1H
InChIKeyDIZAMFNXSDXZTJ-UHFFFAOYSA-N
XLogP3.58
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.79
LogP ≤ 53.58
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-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17293721
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 4719461
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 4719716
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine
CID 4719476
(2R)-1-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-2-ol
CID 51435290
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294024
2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol
CID 4719844
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17294375
2-[2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17294316
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17293680
2-[3-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propylamino]ethanol
CID 17214251
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211311

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride?
The IUPAC name of 2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride (CID 17294318) is 2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride.
What is the SMILES notation for 2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride?
The canonical SMILES for 2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride is COc1cc(CNCCNCCO)ccc1OCc1ccc(F)cc1Cl.Cl.Cl.
What is the InChIKey of 2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride?
The InChIKey is DIZAMFNXSDXZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN2O3.2ClH/c1-25-19-10-14(12-23-7-6-22-8-9-24)2-5-18(19)26-13-15-3-4-16(21)11-17(15)20;;/h2-5,10-11,22-24H,6-9,12-13H2,1H3;2*1H.
What are the key properties of 2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride?
2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride has a molecular weight of 455.79 g/mol, XLogP of 3.58, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride is sourced from PubChem (CID 17294318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).