4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-1-imine

C13H22BNO2 — CID 153334289

IUPAC4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-1-imine
SMILES[H]/N=C/C(=CCC1CC1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H22BNO2/c1-12(2)13(3,4)17-14(16-12)11(9-15)8-7-10-5-6-10/h8-10,15H,5-7H2,1-4H3/b11-8?,15-9+
InChIKeyIAEBQNLTOOLJQA-JWCIJZKPSA-N
MW235.14 g/mol
LogP2.99
Rot. Bonds4

About 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-1-imine

4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-1-imine (PubChem CID 153334289) has the molecular formula C13H22BNO2 and a molecular weight of 235.14 g/mol. Its IUPAC name is 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-1-imine.

Molecular Properties

Compound Name4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-1-imine
PubChem CID153334289
Molecular FormulaC13H22BNO2
Molecular Weight235.14 g/mol
Exact Mass235.17
IUPAC Name4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-1-imine
SMILES[H]/N=C/C(=CCC1CC1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H22BNO2/c1-12(2)13(3,4)17-14(16-12)11(9-15)8-7-10-5-6-10/h8-10,15H,5-7H2,1-4H3/b11-8?,15-9+
InChIKeyIAEBQNLTOOLJQA-JWCIJZKPSA-N
XLogP2.99
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.14
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine
CID 88602147
1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethane-1,2-diimine
CID 123544225
2-[(E)-3-cyclopropylprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140824914
[(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium
CID 145365369
2-[(E)-1-cyclohexylprop-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67486908
(Z)-1,1-difluoro-4-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-amine
CID 164572479
[3-imino-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-(oxan-2-yl)azanium
CID 147800048
(2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal
CID 145384665
(1Z,3E)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-amine
CID 147652041
2-(4-methylcyclooctyl)ethanimine
CID 155110970
(Z)-3-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine
CID 142517083
(2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten
CID 145384664

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-1-imine?
The IUPAC name of 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-1-imine (CID 153334289) is 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-1-imine.
What is the SMILES notation for 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-1-imine?
The canonical SMILES for 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-1-imine is [H]/N=C/C(=CCC1CC1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-1-imine?
The InChIKey is IAEBQNLTOOLJQA-JWCIJZKPSA-N. The full InChI is InChI=1S/C13H22BNO2/c1-12(2)13(3,4)17-14(16-12)11(9-15)8-7-10-5-6-10/h8-10,15H,5-7H2,1-4H3/b11-8?,15-9+.
What are the key properties of 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-1-imine?
4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-1-imine has a molecular weight of 235.14 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-1-imine is sourced from PubChem (CID 153334289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).