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

C13H20BNO3 — CID 171191325

IUPAC2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol
SMILESCC1(C)OB([C@H](N)c2ccccc2O)OC1(C)C
InChIInChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)11(15)9-7-5-6-8-10(9)16/h5-8,11,16H,15H2,1-4H3/t11-/m1/s1
InChIKeyUFPCANXDUJGGOI-LLVKDONJSA-N
MW249.12 g/mol
LogP2.02
Rot. Bonds2

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

2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol (PubChem CID 171191325) has the molecular formula C13H20BNO3 and a molecular weight of 249.12 g/mol. Its IUPAC name is 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol.

Molecular Properties

Compound Name2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol
PubChem CID171191325
Molecular FormulaC13H20BNO3
Molecular Weight249.12 g/mol
Exact Mass249.15
IUPAC Name2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol
SMILESCC1(C)OB([C@H](N)c2ccccc2O)OC1(C)C
InChIInChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)11(15)9-7-5-6-8-10(9)16/h5-8,11,16H,15H2,1-4H3/t11-/m1/s1
InChIKeyUFPCANXDUJGGOI-LLVKDONJSA-N
XLogP2.02
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 52.02
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'}

Analyze 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-(2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191314
2-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzoic acid
CID 171190999
(R)-(2-chloro-3-pyridinyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171190955
(S)-(2-bromo-3-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191384
(S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191395
(R)-(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191111
4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol
CID 171191531
2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,6-dichlorophenol
CID 171191267
(S)-(5-fluoro-2-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191382
(R)-(4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 131181032
4-[phenyl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,6-di(propan-2-yl)phenol
CID 122381145
4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane
CID 162398084

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol?
The IUPAC name of 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol (CID 171191325) is 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol.
What is the SMILES notation for 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol?
The canonical SMILES for 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol is CC1(C)OB([C@H](N)c2ccccc2O)OC1(C)C.
What is the InChIKey of 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol?
The InChIKey is UFPCANXDUJGGOI-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20BNO3/c1-12(2)13(3,4)18-14(17-12)11(15)9-7-5-6-8-10(9)16/h5-8,11,16H,15H2,1-4H3/t11-/m1/s1.
What are the key properties of 2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol?
2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol has a molecular weight of 249.12 g/mol, XLogP of 2.02, 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]phenol is sourced from PubChem (CID 171191325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).