1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride

C19H24BrClFNO3 — CID 17290448

IUPAC1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride
SMILESCCOc1cc(CNCC(C)O)cc(Br)c1OCc1ccccc1F.Cl
InChIInChI=1S/C19H23BrFNO3.ClH/c1-3-24-18-9-14(11-22-10-13(2)23)8-16(20)19(18)25-12-15-6-4-5-7-17(15)21;/h4-9,13,22-23H,3,10-12H2,1-2H3;1H
InChIKeyLKEZNHKKPHOVFF-UHFFFAOYSA-N
MW448.76 g/mol
LogP4.46
Rot. Bonds9

About 1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride

1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride (PubChem CID 17290448) has the molecular formula C19H24BrClFNO3 and a molecular weight of 448.76 g/mol. Its IUPAC name is 1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride
PubChem CID17290448
Molecular FormulaC19H24BrClFNO3
Molecular Weight448.76 g/mol
Exact Mass447.06
IUPAC Name1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride
SMILESCCOc1cc(CNCC(C)O)cc(Br)c1OCc1ccccc1F.Cl
InChIInChI=1S/C19H23BrFNO3.ClH/c1-3-24-18-9-14(11-22-10-13(2)23)8-16(20)19(18)25-12-15-6-4-5-7-17(15)21;/h4-9,13,22-23H,3,10-12H2,1-2H3;1H
InChIKeyLKEZNHKKPHOVFF-UHFFFAOYSA-N
XLogP4.46
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.76
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride with MolForge

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Related Compounds

(2R)-1-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997132
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289905
(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726029
2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
CID 17155252
(2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol
CID 51997136
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine
CID 4716169
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride
CID 17290404
1-[2-[[3-ethoxy-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17216203
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716331
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 4718456
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526110
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol
CID 4720604

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride?
The IUPAC name of 1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride (CID 17290448) is 1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride is CCOc1cc(CNCC(C)O)cc(Br)c1OCc1ccccc1F.Cl.
What is the InChIKey of 1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride?
The InChIKey is LKEZNHKKPHOVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFNO3.ClH/c1-3-24-18-9-14(11-22-10-13(2)23)8-16(20)19(18)25-12-15-6-4-5-7-17(15)21;/h4-9,13,22-23H,3,10-12H2,1-2H3;1H.
What are the key properties of 1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride?
1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride has a molecular weight of 448.76 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride is sourced from PubChem (CID 17290448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).