2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol

C12H18BrNO2 — CID 131586543

IUPAC2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol
SMILESCc1ccc(Br)c([C@@H](N)C(C)(C)CO)c1O
InChIInChI=1S/C12H18BrNO2/c1-7-4-5-8(13)9(10(7)16)11(14)12(2,3)6-15/h4-5,11,15-16H,6,14H2,1-3H3/t11-/m1/s1
InChIKeyRHTPWHHLLDFQGE-LLVKDONJSA-N
MW288.18 g/mol
LogP2.48
Rot. Bonds3

About 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol

2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol (PubChem CID 131586543) has the molecular formula C12H18BrNO2 and a molecular weight of 288.18 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol
PubChem CID131586543
Molecular FormulaC12H18BrNO2
Molecular Weight288.18 g/mol
Exact Mass287.05
IUPAC Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol
SMILESCc1ccc(Br)c([C@@H](N)C(C)(C)CO)c1O
InChIInChI=1S/C12H18BrNO2/c1-7-4-5-8(13)9(10(7)16)11(14)12(2,3)6-15/h4-5,11,15-16H,6,14H2,1-3H3/t11-/m1/s1
InChIKeyRHTPWHHLLDFQGE-LLVKDONJSA-N
XLogP2.48
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.48
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-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-chlorophenol
CID 131491216
6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride
CID 171253088
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171257996
2-(1-amino-2-hydroxyethyl)-3-bromo-6-methylphenol
CID 84803050
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253555
2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride
CID 171252974
6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-2-fluorophenol;hydrochloride
CID 171256275
(3S)-3-amino-2,2-dimethyl-3-(2,4,6-trimethylphenyl)propan-1-ol
CID 131408123
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2,6-dibromophenol;hydrochloride
CID 171239556
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromophenol;hydrochloride
CID 171247568
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromophenol;hydrochloride
CID 171240853
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2,6-dimethylphenol
CID 131427430

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol?
The IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol (CID 131586543) is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol.
What is the SMILES notation for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol?
The canonical SMILES for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol is Cc1ccc(Br)c([C@@H](N)C(C)(C)CO)c1O.
What is the InChIKey of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol?
The InChIKey is RHTPWHHLLDFQGE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-7-4-5-8(13)9(10(7)16)11(14)12(2,3)6-15/h4-5,11,15-16H,6,14H2,1-3H3/t11-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol?
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol has a molecular weight of 288.18 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol is sourced from PubChem (CID 131586543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).