2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol

C13H18BCl2NO3 — CID 171191267

IUPAC2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol
SMILESCC1(C)OB([C@H](N)c2cc(Cl)cc(Cl)c2O)OC1(C)C
InChIInChI=1S/C13H18BCl2NO3/c1-12(2)13(3,4)20-14(19-12)11(17)8-5-7(15)6-9(16)10(8)18/h5-6,11,18H,17H2,1-4H3/t11-/m1/s1
InChIKeyQWUZGWWCNNJBHR-LLVKDONJSA-N
MW318.01 g/mol
LogP3.33
Rot. Bonds2

About 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol

2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol (PubChem CID 171191267) has the molecular formula C13H18BCl2NO3 and a molecular weight of 318.01 g/mol. Its IUPAC name is 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol
PubChem CID171191267
Molecular FormulaC13H18BCl2NO3
Molecular Weight318.01 g/mol
Exact Mass317.08
IUPAC Name2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol
SMILESCC1(C)OB([C@H](N)c2cc(Cl)cc(Cl)c2O)OC1(C)C
InChIInChI=1S/C13H18BCl2NO3/c1-12(2)13(3,4)20-14(19-12)11(17)8-5-7(15)6-9(16)10(8)18/h5-6,11,18H,17H2,1-4H3/t11-/m1/s1
InChIKeyQWUZGWWCNNJBHR-LLVKDONJSA-N
XLogP3.33
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.01
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-(2-bromo-5-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191036
2-[(1S)-1-aminoethyl]-4,6-dichlorophenol;hydrochloride
CID 171217209
2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol
CID 171191325
(S)-[4-chloro-2-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191435
2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-6-methoxy-4-nitrophenol
CID 171191250
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)propanoic acid
CID 170815551
(S)-[2-fluoro-5-(trifluoromethyl)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191470
(R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171190955
2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4,6-dichlorophenol
CID 171160601
2-[(1R)-1-aminopentyl]-4,6-dichlorophenol
CID 171197706
2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride
CID 171197707
4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol
CID 171191531

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol?
The IUPAC name of 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol (CID 171191267) is 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol is CC1(C)OB([C@H](N)c2cc(Cl)cc(Cl)c2O)OC1(C)C.
What is the InChIKey of 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol?
The InChIKey is QWUZGWWCNNJBHR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18BCl2NO3/c1-12(2)13(3,4)20-14(19-12)11(17)8-5-7(15)6-9(16)10(8)18/h5-6,11,18H,17H2,1-4H3/t11-/m1/s1.
What are the key properties of 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol?
2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol has a molecular weight of 318.01 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol is sourced from PubChem (CID 171191267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).