(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol

C13H20BrNO — CID 171261698

IUPAC(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol
SMILESCc1ccc([C@@H](N)[C@@H](O)C(C)(C)C)c(Br)c1
InChIInChI=1S/C13H20BrNO/c1-8-5-6-9(10(14)7-8)11(15)12(16)13(2,3)4/h5-7,11-12,16H,15H2,1-4H3/t11-,12-/m1/s1
InChIKeyZKOABTVRQFBJBF-VXGBXAGGSA-N
MW286.21 g/mol
LogP3.16
Rot. Bonds2

About (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol

(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol (PubChem CID 171261698) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol
PubChem CID171261698
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol
SMILESCc1ccc([C@@H](N)[C@@H](O)C(C)(C)C)c(Br)c1
InChIInChI=1S/C13H20BrNO/c1-8-5-6-9(10(14)7-8)11(15)12(16)13(2,3)4/h5-7,11-12,16H,15H2,1-4H3/t11-,12-/m1/s1
InChIKeyZKOABTVRQFBJBF-VXGBXAGGSA-N
XLogP3.16
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-3-amino-3-(2-bromo-4-methylphenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171261701
(1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol
CID 131392240
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)propan-2-ol;hydrochloride
CID 171261686
(1R)-1-(2-bromo-4-methylphenyl)-2,2-difluoroethanamine
CID 130626598
(1R)-1-(2-bromo-4-methylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171240370
bis(2-bromo-4-methylphenyl)methanamine
CID 139840771
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol
CID 171261706
1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-amine
CID 105004922
(3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247088
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262032
(1S,2R)-2-amino-2-(2-bromo-4-methylphenyl)-1-cyclohexylethanol;hydrochloride
CID 171261695
2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol
CID 171261889

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol (CID 171261698) is (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol is Cc1ccc([C@@H](N)[C@@H](O)C(C)(C)C)c(Br)c1.
What is the InChIKey of (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol?
The InChIKey is ZKOABTVRQFBJBF-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-8-5-6-9(10(14)7-8)11(15)12(16)13(2,3)4/h5-7,11-12,16H,15H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol?
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol has a molecular weight of 286.21 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 171261698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).