(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride

C14H23BrClNO2 — CID 171262938

IUPAC(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
SMILESCCOc1ccc(Br)cc1[C@@H](N)[C@@H](O)C(C)(C)C.Cl
InChIInChI=1S/C14H22BrNO2.ClH/c1-5-18-11-7-6-9(15)8-10(11)12(16)13(17)14(2,3)4;/h6-8,12-13,17H,5,16H2,1-4H3;1H/t12-,13-;/m1./s1
InChIKeyHBFZJPBJURMUCE-OJERSXHUSA-N
MW352.70 g/mol
LogP3.68
Rot. Bonds4

About (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride

(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride (PubChem CID 171262938) has the molecular formula C14H23BrClNO2 and a molecular weight of 352.70 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
PubChem CID171262938
Molecular FormulaC14H23BrClNO2
Molecular Weight352.70 g/mol
Exact Mass351.06
IUPAC Name(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
SMILESCCOc1ccc(Br)cc1[C@@H](N)[C@@H](O)C(C)(C)C.Cl
InChIInChI=1S/C14H22BrNO2.ClH/c1-5-18-11-7-6-9(15)8-10(11)12(16)13(17)14(2,3)4;/h6-8,12-13,17H,5,16H2,1-4H3;1H/t12-,13-;/m1./s1
InChIKeyHBFZJPBJURMUCE-OJERSXHUSA-N
XLogP3.68
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.70
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-ethoxyphenyl)-2-methylpropan-1-amine
CID 43243937
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171262942
(3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241804
(1S)-1-(5-bromo-2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171226068
(1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171267829
(1R,2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)-1-cyclobutylethanol
CID 171268602
1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938
(2R)-2-amino-2-(5-bromo-2-ethoxyphenyl)ethanol
CID 66515336
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-phenylpropan-2-ol
CID 171262949
methyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171241793
1-(5-bromo-2-ethoxyphenyl)-2,2,3,3-tetrafluoropropan-1-ol
CID 79660455
(5-bromo-2-ethoxyphenyl)-(4-bromophenyl)methanol
CID 61081643

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride (CID 171262938) is (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride is CCOc1ccc(Br)cc1[C@@H](N)[C@@H](O)C(C)(C)C.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
The InChIKey is HBFZJPBJURMUCE-OJERSXHUSA-N. The full InChI is InChI=1S/C14H22BrNO2.ClH/c1-5-18-11-7-6-9(15)8-10(11)12(16)13(17)14(2,3)4;/h6-8,12-13,17H,5,16H2,1-4H3;1H/t12-,13-;/m1./s1.
What are the key properties of (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride has a molecular weight of 352.70 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171262938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).