N,N-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline

C16H24BNO2 — CID 131239513

IUPACN,N-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)12-11-13-7-9-14(10-8-13)18(5)6/h7-12H,1-6H3/b12-11+
InChIKeyZKPKZHAHHWEXSU-VAWYXSNFSA-N
MW273.19 g/mol
LogP3.40
Rot. Bonds3

About N,N-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline

N,N-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline (PubChem CID 131239513) has the molecular formula C16H24BNO2 and a molecular weight of 273.19 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline
PubChem CID131239513
Molecular FormulaC16H24BNO2
Molecular Weight273.19 g/mol
Exact Mass273.19
IUPAC NameN,N-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)12-11-13-7-9-14(10-8-13)18(5)6/h7-12H,1-6H3/b12-11+
InChIKeyZKPKZHAHHWEXSU-VAWYXSNFSA-N
XLogP3.40
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N,N-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline 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 N,N-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline (CID 131239513) is N,N-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline is CN(C)c1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline?
The InChIKey is ZKPKZHAHHWEXSU-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)12-11-13-7-9-14(10-8-13)18(5)6/h7-12H,1-6H3/b12-11+.
What are the key properties of N,N-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline has a molecular weight of 273.19 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline is sourced from PubChem (CID 131239513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).