(1R,2S)-1-amino-1-(4-bromo-2,5-dimethylphenyl)propan-2-ol

C11H16BrNO — CID 130730181

IUPAC(1R,2S)-1-amino-1-(4-bromo-2,5-dimethylphenyl)propan-2-ol
SMILESCc1cc([C@@H](N)[C@H](C)O)c(C)cc1Br
InChIInChI=1S/C11H16BrNO/c1-6-5-10(12)7(2)4-9(6)11(13)8(3)14/h4-5,8,11,14H,13H2,1-3H3/t8-,11-/m0/s1
InChIKeyWYHZMPCASAKAAQ-KWQFWETISA-N
MW258.16 g/mol
LogP2.45
Rot. Bonds2

About (1R,2S)-1-amino-1-(4-bromo-2,5-dimethylphenyl)propan-2-ol

(1R,2S)-1-amino-1-(4-bromo-2,5-dimethylphenyl)propan-2-ol (PubChem CID 130730181) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(4-bromo-2,5-dimethylphenyl)propan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(4-bromo-2,5-dimethylphenyl)propan-2-ol
PubChem CID130730181
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name(1R,2S)-1-amino-1-(4-bromo-2,5-dimethylphenyl)propan-2-ol
SMILESCc1cc([C@@H](N)[C@H](C)O)c(C)cc1Br
InChIInChI=1S/C11H16BrNO/c1-6-5-10(12)7(2)4-9(6)11(13)8(3)14/h4-5,8,11,14H,13H2,1-3H3/t8-,11-/m0/s1
InChIKeyWYHZMPCASAKAAQ-KWQFWETISA-N
XLogP2.45
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1S,2S)-1-amino-2-hydroxypropyl]-2,5-dimethylphenol
CID 130606708
2-[(1R,2R)-1-amino-2-hydroxypropyl]-4,5-dimethylphenol
CID 130749871
(1S)-1-amino-1-(2-bromo-5-methylphenyl)propan-2-ol
CID 130612521
(1R,2R)-1-amino-1-(2,4-dimethylphenyl)propan-2-ol
CID 131023872
(1S,2R)-1-amino-1-(4-amino-2-chloro-5-methylphenyl)propan-2-ol
CID 131033842
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)propan-2-ol;hydrochloride
CID 171261686
3-[(1S)-1-amino-2-hydroxypropyl]-4-methylphenol
CID 131037954
1-amino-1-(2,4-dibromophenyl)propan-2-ol
CID 130041715
4-[(1S,2R)-1-amino-2-hydroxypropyl]-3-methylphenol
CID 130650619
(1R,2S)-1-amino-1-(2-bromophenyl)propan-2-ol
CID 131030004
1-(4-bromo-2,5-dimethylphenyl)-3-methylpentan-1-ol
CID 114875950
(1S,2R)-1-amino-1-(5-chloro-2-methylphenyl)propan-2-ol
CID 130742251

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(4-bromo-2,5-dimethylphenyl)propan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(4-bromo-2,5-dimethylphenyl)propan-2-ol (CID 130730181) is (1R,2S)-1-amino-1-(4-bromo-2,5-dimethylphenyl)propan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(4-bromo-2,5-dimethylphenyl)propan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(4-bromo-2,5-dimethylphenyl)propan-2-ol is Cc1cc([C@@H](N)[C@H](C)O)c(C)cc1Br.
What is the InChIKey of (1R,2S)-1-amino-1-(4-bromo-2,5-dimethylphenyl)propan-2-ol?
The InChIKey is WYHZMPCASAKAAQ-KWQFWETISA-N. The full InChI is InChI=1S/C11H16BrNO/c1-6-5-10(12)7(2)4-9(6)11(13)8(3)14/h4-5,8,11,14H,13H2,1-3H3/t8-,11-/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(4-bromo-2,5-dimethylphenyl)propan-2-ol?
(1R,2S)-1-amino-1-(4-bromo-2,5-dimethylphenyl)propan-2-ol has a molecular weight of 258.16 g/mol, XLogP of 2.45, 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-(4-bromo-2,5-dimethylphenyl)propan-2-ol is sourced from PubChem (CID 130730181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).