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

C14H22BNO3 — CID 171191531

IUPAC4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol
SMILESCc1cc([C@@H](N)B2OC(C)(C)C(C)(C)O2)ccc1O
InChIInChI=1S/C14H22BNO3/c1-9-8-10(6-7-11(9)17)12(16)15-18-13(2,3)14(4,5)19-15/h6-8,12,17H,16H2,1-5H3/t12-/m1/s1
InChIKeyLJEYSAFUKDJKNQ-GFCCVEGCSA-N
MW263.15 g/mol
LogP2.33
Rot. Bonds2

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

4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol (PubChem CID 171191531) has the molecular formula C14H22BNO3 and a molecular weight of 263.15 g/mol. Its IUPAC name is 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol.

Molecular Properties

Compound Name4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol
PubChem CID171191531
Molecular FormulaC14H22BNO3
Molecular Weight263.15 g/mol
Exact Mass263.17
IUPAC Name4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol
SMILESCc1cc([C@@H](N)B2OC(C)(C)C(C)(C)O2)ccc1O
InChIInChI=1S/C14H22BNO3/c1-9-8-10(6-7-11(9)17)12(16)15-18-13(2,3)14(4,5)19-15/h6-8,12,17H,16H2,1-5H3/t12-/m1/s1
InChIKeyLJEYSAFUKDJKNQ-GFCCVEGCSA-N
XLogP2.33
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol 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)-(4-methoxy-3-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191543
(R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191039
(R)-(4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 131181032
2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol
CID 171191325
4-[(1R)-1-aminoethyl]-2-methylphenol
CID 59272894
(R)-(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191111
(S)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191324
(S)-1H-indol-6-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191399
3-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile
CID 171191335
4-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-diethylaniline
CID 171191103
(R)-(4-ethylsulfanylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191246
1-amino-1-(4-hydroxy-3-methylphenyl)propan-2-one
CID 55295295

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol?
The IUPAC name of 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol (CID 171191531) is 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol.
What is the SMILES notation for 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol?
The canonical SMILES for 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol is Cc1cc([C@@H](N)B2OC(C)(C)C(C)(C)O2)ccc1O.
What is the InChIKey of 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol?
The InChIKey is LJEYSAFUKDJKNQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22BNO3/c1-9-8-10(6-7-11(9)17)12(16)15-18-13(2,3)14(4,5)19-15/h6-8,12,17H,16H2,1-5H3/t12-/m1/s1.
What are the key properties of 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol?
4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol has a molecular weight of 263.15 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol is sourced from PubChem (CID 171191531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).