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

C16H24BNO2 — CID 135053485

IUPACN-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline
SMILESCC(/C=C/B1OC(C)(C)C(C)(C)O1)Nc1ccccc1
InChIInChI=1S/C16H24BNO2/c1-13(18-14-9-7-6-8-10-14)11-12-17-19-15(2,3)16(4,5)20-17/h6-13,18H,1-5H3/b12-11+
InChIKeyZMDZEPNZRDCNBO-VAWYXSNFSA-N
MW273.19 g/mol
LogP3.67
Rot. Bonds4

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

N-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline (PubChem CID 135053485) has the molecular formula C16H24BNO2 and a molecular weight of 273.19 g/mol. Its IUPAC name is N-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline.

Molecular Properties

Compound NameN-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline
PubChem CID135053485
Molecular FormulaC16H24BNO2
Molecular Weight273.19 g/mol
Exact Mass273.19
IUPAC NameN-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline
SMILESCC(/C=C/B1OC(C)(C)C(C)(C)O1)Nc1ccccc1
InChIInChI=1S/C16H24BNO2/c1-13(18-14-9-7-6-8-10-14)11-12-17-19-15(2,3)16(4,5)20-17/h6-13,18H,1-5H3/b12-11+
InChIKeyZMDZEPNZRDCNBO-VAWYXSNFSA-N
XLogP3.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline
CID 135076461
(2R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-ol
CID 171156333
4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane
CID 100969380
N-phenyl-N-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline
CID 102044613
4,4,5,5-tetramethyl-N-phenyl-1,3,2-dioxaborolan-2-amine
CID 57446162
4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane
CID 177432813
4,4,5,5-tetramethyl-2-(3-methylpent-1-enyl)-1,3,2-dioxaborolane
CID 85151128
N-[(E)-4-[dichloro(ethyl)silyl]but-3-en-2-yl]aniline
CID 13027464
4,4,5,5-tetramethyl-2-[(E)-4-phenylmethoxypent-1-enyl]-1,3,2-dioxaborolane
CID 102178765
4,4,5,5-tetramethyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,2-dioxaborolane
CID 23088099
N-phenyl-3,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enamide
CID 122230898
trimethyl-[(1E,3E,5E)-1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,3,5-trien-2-yl]silane
CID 150068871

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline?
The IUPAC name of N-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline (CID 135053485) is N-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline.
What is the SMILES notation for N-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline?
The canonical SMILES for N-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline is CC(/C=C/B1OC(C)(C)C(C)(C)O1)Nc1ccccc1.
What is the InChIKey of N-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline?
The InChIKey is ZMDZEPNZRDCNBO-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H24BNO2/c1-13(18-14-9-7-6-8-10-14)11-12-17-19-15(2,3)16(4,5)20-17/h6-13,18H,1-5H3/b12-11+.
What are the key properties of N-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline?
N-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline has a molecular weight of 273.19 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline is sourced from PubChem (CID 135053485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).