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

C12H18BrNO — CID 131392240

IUPAC(1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol
SMILESCc1ccc([C@H](N)[C@H](O)C(C)C)c(Br)c1
InChIInChI=1S/C12H18BrNO/c1-7(2)12(15)11(14)9-5-4-8(3)6-10(9)13/h4-7,11-12,15H,14H2,1-3H3/t11-,12+/m0/s1
InChIKeyLNUBJEPOGGADMX-NWDGAFQWSA-N
MW272.19 g/mol
LogP2.77
Rot. Bonds3

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

(1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol (PubChem CID 131392240) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol
PubChem CID131392240
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name(1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol
SMILESCc1ccc([C@H](N)[C@H](O)C(C)C)c(Br)c1
InChIInChI=1S/C12H18BrNO/c1-7(2)12(15)11(14)9-5-4-8(3)6-10(9)13/h4-7,11-12,15H,14H2,1-3H3/t11-,12+/m0/s1
InChIKeyLNUBJEPOGGADMX-NWDGAFQWSA-N
XLogP2.77
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)propan-2-ol;hydrochloride
CID 171261686
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol
CID 171261698
2-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-5-methylphenol
CID 131423163
(1R)-1-(2-bromo-4-methylphenyl)-2,2-difluoroethanamine
CID 130626598
(1R)-1-(2-bromo-4-methylphenyl)-2,2-difluoroethanamine;hydrochloride
CID 171240370
(1R,2S)-1-amino-1-(2-fluoro-5-methylphenyl)-3-methylbutan-2-ol
CID 131455693
(2R,3R)-3-amino-3-(2-bromo-4-methylphenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171261701
bis(2-bromo-4-methylphenyl)methanamine
CID 139840771
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol
CID 171261706
(1S,2R)-2-amino-2-(2-bromo-4-methylphenyl)-1-cyclohexylethanol;hydrochloride
CID 171261695
(1S)-1-amino-1-(2-bromo-5-methylphenyl)propan-2-ol
CID 130612521
(1S)-1-(2-bromo-5-methylphenyl)-2-methylpropan-1-amine
CID 131010900

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol (CID 131392240) is (1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol is Cc1ccc([C@H](N)[C@H](O)C(C)C)c(Br)c1.
What is the InChIKey of (1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol?
The InChIKey is LNUBJEPOGGADMX-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-7(2)12(15)11(14)9-5-4-8(3)6-10(9)13/h4-7,11-12,15H,14H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol?
(1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol has a molecular weight of 272.19 g/mol, XLogP of 2.77, 3 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-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol is sourced from PubChem (CID 131392240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).