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

C18H22BrFN2O2 — CID 4720668

IUPAC2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
SMILESOCCNCCNCc1cc(Br)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C18H22BrFN2O2/c19-16-3-6-18(24-13-14-1-4-17(20)5-2-14)15(11-16)12-22-8-7-21-9-10-23/h1-6,11,21-23H,7-10,12-13H2
InChIKeyXGPBSIXLEHIJJZ-UHFFFAOYSA-N
MW397.29 g/mol
LogP2.84
Rot. Bonds10

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

2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol (PubChem CID 4720668) has the molecular formula C18H22BrFN2O2 and a molecular weight of 397.29 g/mol. Its IUPAC name is 2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
PubChem CID4720668
Molecular FormulaC18H22BrFN2O2
Molecular Weight397.29 g/mol
Exact Mass396.08
IUPAC Name2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
SMILESOCCNCCNCc1cc(Br)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C18H22BrFN2O2/c19-16-3-6-18(24-13-14-1-4-17(20)5-2-14)15(11-16)12-22-8-7-21-9-10-23/h1-6,11,21-23H,7-10,12-13H2
InChIKeyXGPBSIXLEHIJJZ-UHFFFAOYSA-N
XLogP2.84
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17295184
2-[[5-bromo-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
CID 135397656
2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17289552
2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
CID 66537571
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 4721508
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 4715742
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291422
2-[[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methylamino]ethanol
CID 39317876
N-[(5-bromo-2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 2983714
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 29224737
2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
CID 17053945
1-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 60908427

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol?
The IUPAC name of 2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol (CID 4720668) is 2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol.
What is the SMILES notation for 2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol?
The canonical SMILES for 2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol is OCCNCCNCc1cc(Br)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol?
The InChIKey is XGPBSIXLEHIJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN2O2/c19-16-3-6-18(24-13-14-1-4-17(20)5-2-14)15(11-16)12-22-8-7-21-9-10-23/h1-6,11,21-23H,7-10,12-13H2.
What are the key properties of 2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol?
2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol has a molecular weight of 397.29 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol is sourced from PubChem (CID 4720668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).