4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline

C23H33BN2O2 — CID 162417621

IUPAC4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(B2OC(C)(C)C(C)(C)O2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H33BN2O2/c1-22(2)23(3,4)28-24(27-22)21(17-9-13-19(14-10-17)25(5)6)18-11-15-20(16-12-18)26(7)8/h9-16,21H,1-8H3
InChIKeyHQASEBDVZXYSMN-UHFFFAOYSA-N
MW380.34 g/mol
LogP4.58
Rot. Bonds5

About 4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline

4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline (PubChem CID 162417621) has the molecular formula C23H33BN2O2 and a molecular weight of 380.34 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline
PubChem CID162417621
Molecular FormulaC23H33BN2O2
Molecular Weight380.34 g/mol
Exact Mass380.26
IUPAC Name4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(B2OC(C)(C)C(C)(C)O2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C23H33BN2O2/c1-22(2)23(3,4)28-24(27-22)21(17-9-13-19(14-10-17)25(5)6)18-11-15-20(16-12-18)26(7)8/h9-16,21H,1-8H3
InChIKeyHQASEBDVZXYSMN-UHFFFAOYSA-N
XLogP4.58
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline (CID 162417621) is 4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline is CN(C)c1ccc(C(B2OC(C)(C)C(C)(C)O2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline?
The InChIKey is HQASEBDVZXYSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BN2O2/c1-22(2)23(3,4)28-24(27-22)21(17-9-13-19(14-10-17)25(5)6)18-11-15-20(16-12-18)26(7)8/h9-16,21H,1-8H3.
What are the key properties of 4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline?
4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline has a molecular weight of 380.34 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 162417621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).