2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol

C11H15BrClNO2 — CID 131620451

IUPAC2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol
SMILESCC(C)(CO)[C@H](N)c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C11H15BrClNO2/c1-11(2,5-15)10(14)7-3-6(13)4-8(12)9(7)16/h3-4,10,15-16H,5,14H2,1-2H3/t10-/m1/s1
InChIKeyMAMQFBJLHUNUNH-SNVBAGLBSA-N
MW308.60 g/mol
LogP2.83
Rot. Bonds3

About 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol

2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol (PubChem CID 131620451) has the molecular formula C11H15BrClNO2 and a molecular weight of 308.60 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol
PubChem CID131620451
Molecular FormulaC11H15BrClNO2
Molecular Weight308.60 g/mol
Exact Mass307.00
IUPAC Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol
SMILESCC(C)(CO)[C@H](N)c1cc(Cl)cc(Br)c1O
InChIInChI=1S/C11H15BrClNO2/c1-11(2,5-15)10(14)7-3-6(13)4-8(12)9(7)16/h3-4,10,15-16H,5,14H2,1-2H3/t10-/m1/s1
InChIKeyMAMQFBJLHUNUNH-SNVBAGLBSA-N
XLogP2.83
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.60
LogP ≤ 52.83
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]-6-bromo-4-fluorophenol;hydrochloride
CID 171253683
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride
CID 171253283
6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol
CID 171257945
2-[(1S)-1-aminoethyl]-6-bromo-4-chlorophenol
CID 130783623
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2,6-dibromophenol;hydrochloride
CID 171239556
(3R)-3-amino-3-(3,5-dichlorophenyl)-2,2-dimethylpropan-1-ol
CID 131396220
2-[(1R)-1-amino-3-hydroxypropyl]-6-bromo-4-chlorophenol
CID 130664393
2-[(1R)-1-amino-2-methylpropyl]-6-bromo-4-chlorophenol
CID 130611692
(3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 171251102
(3R)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247074
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171256743
2-[(1R)-1-amino-2-fluoroethyl]-6-bromo-4-chlorophenol;hydrochloride
CID 171253706

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol?
The IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol (CID 131620451) is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol.
What is the SMILES notation for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol?
The canonical SMILES for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol is CC(C)(CO)[C@H](N)c1cc(Cl)cc(Br)c1O.
What is the InChIKey of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol?
The InChIKey is MAMQFBJLHUNUNH-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15BrClNO2/c1-11(2,5-15)10(14)7-3-6(13)4-8(12)9(7)16/h3-4,10,15-16H,5,14H2,1-2H3/t10-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol?
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol has a molecular weight of 308.60 g/mol, XLogP of 2.83, 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]-6-bromo-4-chlorophenol is sourced from PubChem (CID 131620451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).