(1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol

C11H16BrNO3 — CID 171266626

IUPAC(1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol
SMILESCOc1cc(Br)c([C@H](N)[C@@H](C)O)cc1OC
InChIInChI=1S/C11H16BrNO3/c1-6(14)11(13)7-4-9(15-2)10(16-3)5-8(7)12/h4-6,11,14H,13H2,1-3H3/t6-,11-/m1/s1
InChIKeyRMIRARGHSOWJQA-KSBSHMNSSA-N
MW290.16 g/mol
LogP1.85
Rot. Bonds4

About (1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol

(1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol (PubChem CID 171266626) has the molecular formula C11H16BrNO3 and a molecular weight of 290.16 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol
PubChem CID171266626
Molecular FormulaC11H16BrNO3
Molecular Weight290.16 g/mol
Exact Mass289.03
IUPAC Name(1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol
SMILESCOc1cc(Br)c([C@H](N)[C@@H](C)O)cc1OC
InChIInChI=1S/C11H16BrNO3/c1-6(14)11(13)7-4-9(15-2)10(16-3)5-8(7)12/h4-6,11,14H,13H2,1-3H3/t6-,11-/m1/s1
InChIKeyRMIRARGHSOWJQA-KSBSHMNSSA-N
XLogP1.85
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171265810
(1R,2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)-1-cyclobutylethanol;hydrochloride
CID 171266633
(1R,2R)-1-amino-1-(2-bromo-5-methoxyphenyl)propan-2-ol
CID 130969127
(1R,2S)-1-amino-1-(4-bromo-2-methoxyphenyl)propan-2-ol
CID 130727947
1-bromo-2-(1-bromoethyl)-4,5-dimethoxybenzene
CID 61096538
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol
CID 131422660
(1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171265464
2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol
CID 62720028
(2S)-2-amino-2-(2-bromo-4,5-dimethoxyphenyl)ethanol;hydrochloride
CID 171198902
2-amino-1-(4-bromo-2,5-dimethoxyphenyl)propan-1-ol
CID 58644855
(1R,2S)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171260969

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol (CID 171266626) is (1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol is COc1cc(Br)c([C@H](N)[C@@H](C)O)cc1OC.
What is the InChIKey of (1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol?
The InChIKey is RMIRARGHSOWJQA-KSBSHMNSSA-N. The full InChI is InChI=1S/C11H16BrNO3/c1-6(14)11(13)7-4-9(15-2)10(16-3)5-8(7)12/h4-6,11,14H,13H2,1-3H3/t6-,11-/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol?
(1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol has a molecular weight of 290.16 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol is sourced from PubChem (CID 171266626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).