(2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol

C19H22BrCl2NO3 — CID 51997136

IUPAC(2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol
SMILESCCOc1cc(CNC[C@@H](C)O)cc(Br)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C19H22BrCl2NO3/c1-3-25-18-8-13(10-23-9-12(2)24)7-15(20)19(18)26-11-14-16(21)5-4-6-17(14)22/h4-8,12,23-24H,3,9-11H2,1-2H3/t12-/m1/s1
InChIKeyRLMYQLVIOMEEBF-GFCCVEGCSA-N
MW463.20 g/mol
LogP5.20
Rot. Bonds9

About (2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol

(2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol (PubChem CID 51997136) has the molecular formula C19H22BrCl2NO3 and a molecular weight of 463.20 g/mol. Its IUPAC name is (2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol
PubChem CID51997136
Molecular FormulaC19H22BrCl2NO3
Molecular Weight463.20 g/mol
Exact Mass461.02
IUPAC Name(2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol
SMILESCCOc1cc(CNC[C@@H](C)O)cc(Br)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C19H22BrCl2NO3/c1-3-25-18-8-13(10-23-9-12(2)24)7-15(20)19(18)26-11-14-16(21)5-4-6-17(14)22/h4-8,12,23-24H,3,9-11H2,1-2H3/t12-/m1/s1
InChIKeyRLMYQLVIOMEEBF-GFCCVEGCSA-N
XLogP5.20
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.20
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996976
(2S)-1-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996984
(2R)-1-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997132
(2R)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 124546867
1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride
CID 17290448
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride
CID 17290404
(1R)-2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol
CID 51994921
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol
CID 4720604
(2R)-1-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997160
(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 29187953
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716208
(2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 51994496

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol?
The IUPAC name of (2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol (CID 51997136) is (2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol?
The canonical SMILES for (2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol is CCOc1cc(CNC[C@@H](C)O)cc(Br)c1OCc1c(Cl)cccc1Cl.
What is the InChIKey of (2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol?
The InChIKey is RLMYQLVIOMEEBF-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22BrCl2NO3/c1-3-25-18-8-13(10-23-9-12(2)24)7-15(20)19(18)26-11-14-16(21)5-4-6-17(14)22/h4-8,12,23-24H,3,9-11H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol?
(2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol has a molecular weight of 463.20 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol is sourced from PubChem (CID 51997136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).