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

C12H18BrCl2NO — CID 171267829

IUPAC(1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
SMILESCC(C)(C)[C@@H](O)[C@@H](N)c1cc(Br)ccc1Cl.Cl
InChIInChI=1S/C12H17BrClNO.ClH/c1-12(2,3)11(16)10(15)8-6-7(13)4-5-9(8)14;/h4-6,10-11,16H,15H2,1-3H3;1H/t10-,11-;/m0./s1
InChIKeyLUJHMNXYUHSNHR-ACMTZBLWSA-N
MW343.09 g/mol
LogP3.93
Rot. Bonds2

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

(1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride (PubChem CID 171267829) has the molecular formula C12H18BrCl2NO and a molecular weight of 343.09 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
PubChem CID171267829
Molecular FormulaC12H18BrCl2NO
Molecular Weight343.09 g/mol
Exact Mass340.99
IUPAC Name(1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
SMILESCC(C)(C)[C@@H](O)[C@@H](N)c1cc(Br)ccc1Cl.Cl
InChIInChI=1S/C12H17BrClNO.ClH/c1-12(2,3)11(16)10(15)8-6-7(13)4-5-9(8)14;/h4-6,10-11,16H,15H2,1-3H3;1H/t10-,11-;/m0./s1
InChIKeyLUJHMNXYUHSNHR-ACMTZBLWSA-N
XLogP3.93
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.09
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(5-bromo-2-chlorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171262154
(1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)propan-2-ol
CID 130649262
1-(5-bromo-2-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 115796560
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262938
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262032
(3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 131513048
(1R)-1-(5-bromo-2-chlorophenyl)propan-1-amine;hydrochloride
CID 171203975
(5-bromo-2-chlorophenyl)-(2,3,4,5,6-pentamethylphenyl)methanamine
CID 43378947
1-(5-bromo-2-chlorophenyl)-4,4-dimethylpentan-1-amine
CID 115849776
1-(4-bromo-2-chlorophenyl)-2,2-dimethylpropan-1-amine
CID 112705508
(1R,2S)-1-amino-3,3-dimethyl-1-(2,3,6-trichlorophenyl)butan-2-ol
CID 171264774
1-(5-bromo-2-chlorophenyl)propan-1-amine
CID 83988605

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride (CID 171267829) is (1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride is CC(C)(C)[C@@H](O)[C@@H](N)c1cc(Br)ccc1Cl.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
The InChIKey is LUJHMNXYUHSNHR-ACMTZBLWSA-N. The full InChI is InChI=1S/C12H17BrClNO.ClH/c1-12(2,3)11(16)10(15)8-6-7(13)4-5-9(8)14;/h4-6,10-11,16H,15H2,1-3H3;1H/t10-,11-;/m0./s1.
What are the key properties of (1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride has a molecular weight of 343.09 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171267829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).