2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol

C12H18BrNO2 — CID 171261889

IUPAC2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol
SMILESCC(C)(C)[C@H](O)[C@H](N)c1cccc(Br)c1O
InChIInChI=1S/C12H18BrNO2/c1-12(2,3)11(16)9(14)7-5-4-6-8(13)10(7)15/h4-6,9,11,15-16H,14H2,1-3H3/t9-,11-/m1/s1
InChIKeyWPHMKMXLQDNQGK-MWLCHTKSSA-N
MW288.19 g/mol
LogP2.56
Rot. Bonds2

About 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol

2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol (PubChem CID 171261889) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol
PubChem CID171261889
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol
SMILESCC(C)(C)[C@H](O)[C@H](N)c1cccc(Br)c1O
InChIInChI=1S/C12H18BrNO2/c1-12(2,3)11(16)9(14)7-5-4-6-8(13)10(7)15/h4-6,9,11,15-16H,14H2,1-3H3/t9-,11-/m1/s1
InChIKeyWPHMKMXLQDNQGK-MWLCHTKSSA-N
XLogP2.56
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol
CID 131151173
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol
CID 171267578
2-[(1R)-1-amino-3,3-difluoropropyl]-6-bromophenol
CID 131326397
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]-6-bromophenol;hydrochloride
CID 171267568
2-bromo-6-propan-2-ylphenol
CID 14663965
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)-3,3-dimethylbutan-2-ol
CID 171261698
(1S,2R)-1-amino-1-(3-fluoro-2-methylphenyl)-3,3-dimethylbutan-2-ol
CID 171267756
(1S,2R)-1-amino-1-(2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162425
1-(3-bromo-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
CID 106645237
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-6-bromophenol
CID 171311558
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262032
(1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171267829

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol (CID 171261889) is 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol is CC(C)(C)[C@H](O)[C@H](N)c1cccc(Br)c1O.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol?
The InChIKey is WPHMKMXLQDNQGK-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-12(2,3)11(16)9(14)7-5-4-6-8(13)10(7)15/h4-6,9,11,15-16H,14H2,1-3H3/t9-,11-/m1/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol?
2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol has a molecular weight of 288.19 g/mol, XLogP of 2.56, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol is sourced from PubChem (CID 171261889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).