4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride

C13H21BrClNO3 — CID 171242179

IUPAC4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride
SMILESCCOc1cc([C@@H](N)C(C)(C)CO)cc(Br)c1O.Cl
InChIInChI=1S/C13H20BrNO3.ClH/c1-4-18-10-6-8(5-9(14)11(10)17)12(15)13(2,3)7-16;/h5-6,12,16-17H,4,7,15H2,1-3H3;1H/t12-;/m1./s1
InChIKeyFOQFCTCPSGEVOA-UTONKHPSSA-N
MW354.67 g/mol
LogP2.99
Rot. Bonds5

About 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride

4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride (PubChem CID 171242179) has the molecular formula C13H21BrClNO3 and a molecular weight of 354.67 g/mol. Its IUPAC name is 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride
PubChem CID171242179
Molecular FormulaC13H21BrClNO3
Molecular Weight354.67 g/mol
Exact Mass353.04
IUPAC Name4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride
SMILESCCOc1cc([C@@H](N)C(C)(C)CO)cc(Br)c1O.Cl
InChIInChI=1S/C13H20BrNO3.ClH/c1-4-18-10-6-8(5-9(14)11(10)17)12(15)13(2,3)7-16;/h5-6,12,16-17H,4,7,15H2,1-3H3;1H/t12-;/m1./s1
InChIKeyFOQFCTCPSGEVOA-UTONKHPSSA-N
XLogP2.99
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.67
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2,6-dibromophenol;hydrochloride
CID 171239556
4-[(1R)-1-amino-2-hydroxyethyl]-2-bromo-6-ethoxyphenol
CID 66516017
4-[(1R)-1-amino-4-hydroxybutyl]-2-bromo-6-ethoxyphenol
CID 171207508
4-[(R)-amino(cyclopropyl)methyl]-2-bromo-6-ethoxyphenol;hydrochloride
CID 171207484
(3R)-3-amino-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171240426
4-[(1S)-1-amino-3-fluoropropyl]-2-bromo-6-ethoxyphenol
CID 171227057
2-bromo-4-[(1S)-1,5-diaminopentyl]-6-ethoxyphenol;hydrochloride
CID 171227035
(3R)-3-amino-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)propanenitrile;hydrochloride
CID 171260487
(3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241804
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253683
4-[(1R)-1-amino-2,2-dimethylpropyl]-2,6-dibromophenol;hydrochloride
CID 171246271
4-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride
CID 171268979

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride?
The IUPAC name of 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride (CID 171242179) is 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride is CCOc1cc([C@@H](N)C(C)(C)CO)cc(Br)c1O.Cl.
What is the InChIKey of 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride?
The InChIKey is FOQFCTCPSGEVOA-UTONKHPSSA-N. The full InChI is InChI=1S/C13H20BrNO3.ClH/c1-4-18-10-6-8(5-9(14)11(10)17)12(15)13(2,3)7-16;/h5-6,12,16-17H,4,7,15H2,1-3H3;1H/t12-;/m1./s1.
What are the key properties of 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride?
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride has a molecular weight of 354.67 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride is sourced from PubChem (CID 171242179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).