(2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol

C21H28BrNO3 — CID 51994305

IUPAC(2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
SMILESCCOc1cc(CN[C@H](CC)CO)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C21H28BrNO3/c1-4-18(13-24)23-12-16-10-19(22)21(20(11-16)25-5-2)26-14-17-9-7-6-8-15(17)3/h6-11,18,23-24H,4-5,12-14H2,1-3H3/t18-/m1/s1
InChIKeyGISAHEJLIQXUSK-GOSISDBHSA-N
MW422.36 g/mol
LogP4.60
Rot. Bonds10

About (2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol

(2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol (PubChem CID 51994305) has the molecular formula C21H28BrNO3 and a molecular weight of 422.36 g/mol. Its IUPAC name is (2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
PubChem CID51994305
Molecular FormulaC21H28BrNO3
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC Name(2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
SMILESCCOc1cc(CN[C@H](CC)CO)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C21H28BrNO3/c1-4-18(13-24)23-12-16-10-19(22)21(20(11-16)25-5-2)26-14-17-9-7-6-8-15(17)3/h6-11,18,23-24H,4-5,12-14H2,1-3H3/t18-/m1/s1
InChIKeyGISAHEJLIQXUSK-GOSISDBHSA-N
XLogP4.60
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol with MolForge

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Related Compounds

2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 4716038
(1S)-N-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994295
[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methanol
CID 43627218
(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 27236206
(2R)-2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 27236210
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 4716004
(2R)-1-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997132
(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
CID 29226823
(2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51991300
(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol
CID 40726286
(2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 51994496
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292090

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol?
The IUPAC name of (2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol (CID 51994305) is (2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol?
The canonical SMILES for (2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol is CCOc1cc(CN[C@H](CC)CO)cc(Br)c1OCc1ccccc1C.
What is the InChIKey of (2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol?
The InChIKey is GISAHEJLIQXUSK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28BrNO3/c1-4-18(13-24)23-12-16-10-19(22)21(20(11-16)25-5-2)26-14-17-9-7-6-8-15(17)3/h6-11,18,23-24H,4-5,12-14H2,1-3H3/t18-/m1/s1.
What are the key properties of (2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol?
(2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol has a molecular weight of 422.36 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol is sourced from PubChem (CID 51994305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).