(3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride

C13H21BrClNO3 — CID 171240426

IUPAC(3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCOc1cc([C@@H](N)C(C)(C)CO)cc(OC)c1Br.Cl
InChIInChI=1S/C13H20BrNO3.ClH/c1-13(2,7-16)12(15)8-5-9(17-3)11(14)10(6-8)18-4;/h5-6,12,16H,7,15H2,1-4H3;1H/t12-;/m1./s1
InChIKeyAXHZNEIVSULAOD-UTONKHPSSA-N
MW354.67 g/mol
LogP2.91
Rot. Bonds5

About (3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride

(3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride (PubChem CID 171240426) has the molecular formula C13H21BrClNO3 and a molecular weight of 354.67 g/mol. Its IUPAC name is (3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
PubChem CID171240426
Molecular FormulaC13H21BrClNO3
Molecular Weight354.67 g/mol
Exact Mass353.04
IUPAC Name(3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
SMILESCOc1cc([C@@H](N)C(C)(C)CO)cc(OC)c1Br.Cl
InChIInChI=1S/C13H20BrNO3.ClH/c1-13(2,7-16)12(15)8-5-9(17-3)11(14)10(6-8)18-4;/h5-6,12,16H,7,15H2,1-4H3;1H/t12-;/m1./s1
InChIKeyAXHZNEIVSULAOD-UTONKHPSSA-N
XLogP2.91
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.67
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171240430
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenol;hydrochloride
CID 171240681
(2S)-2-amino-2-(4-bromo-3,5-dimethoxyphenyl)ethanol
CID 66515834
(3S)-3-amino-3-(4-fluoro-3-methoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248300
(3R)-3-amino-3-(4-fluoro-3-methoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241582
(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171240418
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride
CID 171242179
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2,6-dibromophenol;hydrochloride
CID 171239556
(3S)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 171221844
[4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171250065
(4R)-4-amino-4-(4-bromo-3,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171202296
(3S)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247688

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The IUPAC name of (3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride (CID 171240426) is (3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride is COc1cc([C@@H](N)C(C)(C)CO)cc(OC)c1Br.Cl.
What is the InChIKey of (3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
The InChIKey is AXHZNEIVSULAOD-UTONKHPSSA-N. The full InChI is InChI=1S/C13H20BrNO3.ClH/c1-13(2,7-16)12(15)8-5-9(17-3)11(14)10(6-8)18-4;/h5-6,12,16H,7,15H2,1-4H3;1H/t12-;/m1./s1.
What are the key properties of (3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride?
(3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride has a molecular weight of 354.67 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171240426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).