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

C11H15BrClNO2 — CID 131491216

IUPAC2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-chlorophenol
SMILESCC(C)(CO)[C@H](N)c1c(Br)ccc(Cl)c1O
InChIInChI=1S/C11H15BrClNO2/c1-11(2,5-15)10(14)8-6(12)3-4-7(13)9(8)16/h3-4,10,15-16H,5,14H2,1-2H3/t10-/m1/s1
InChIKeyBMUHYHGVMXXHLB-SNVBAGLBSA-N
MW308.60 g/mol
LogP2.83
Rot. Bonds3

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

2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-chlorophenol (PubChem CID 131491216) 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]-3-bromo-6-chlorophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-chlorophenol
PubChem CID131491216
Molecular FormulaC11H15BrClNO2
Molecular Weight308.60 g/mol
Exact Mass307.00
IUPAC Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-chlorophenol
SMILESCC(C)(CO)[C@H](N)c1c(Br)ccc(Cl)c1O
InChIInChI=1S/C11H15BrClNO2/c1-11(2,5-15)10(14)8-6(12)3-4-7(13)9(8)16/h3-4,10,15-16H,5,14H2,1-2H3/t10-/m1/s1
InChIKeyBMUHYHGVMXXHLB-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]-3-bromo-6-methylphenol
CID 131586543
2-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-3-bromo-6-chlorophenol
CID 131491160
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
(3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
CID 171243899
(3R)-3-amino-3-(2,6-dichlorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171245495
(3R)-3-amino-3-(2,3-dichloro-6-fluorophenyl)-2,2-dimethylpropan-1-ol
CID 131566185
(3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 131513048
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3,5-dichlorophenol
CID 131582381
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol
CID 131620451
(3R)-3-amino-3-(6-chloro-2-fluoro-3-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171249442
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride
CID 171253283

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-chlorophenol?
The IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-chlorophenol (CID 131491216) is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-chlorophenol.
What is the SMILES notation for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-chlorophenol?
The canonical SMILES for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-chlorophenol is CC(C)(CO)[C@H](N)c1c(Br)ccc(Cl)c1O.
What is the InChIKey of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-chlorophenol?
The InChIKey is BMUHYHGVMXXHLB-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H15BrClNO2/c1-11(2,5-15)10(14)8-6(12)3-4-7(13)9(8)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]-3-bromo-6-chlorophenol?
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-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]-3-bromo-6-chlorophenol is sourced from PubChem (CID 131491216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).