4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde

C16H22BNO3 — CID 170805944

IUPAC4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
SMILESCC1(C)OB(C(=Cc2ccc(C=O)cc2)CN)OC1(C)C
InChIInChI=1S/C16H22BNO3/c1-15(2)16(3,4)21-17(20-15)14(10-18)9-12-5-7-13(11-19)8-6-12/h5-9,11H,10,18H2,1-4H3
InChIKeyTZTOOHPBSPOZKQ-UHFFFAOYSA-N
MW287.17 g/mol
LogP2.47
Rot. Bonds4

About 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde

4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde (PubChem CID 170805944) has the molecular formula C16H22BNO3 and a molecular weight of 287.17 g/mol. Its IUPAC name is 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde.

Molecular Properties

Compound Name4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
PubChem CID170805944
Molecular FormulaC16H22BNO3
Molecular Weight287.17 g/mol
Exact Mass287.17
IUPAC Name4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
SMILESCC1(C)OB(C(=Cc2ccc(C=O)cc2)CN)OC1(C)C
InChIInChI=1S/C16H22BNO3/c1-15(2)16(3,4)21-17(20-15)14(10-18)9-12-5-7-13(11-19)8-6-12/h5-9,11H,10,18H2,1-4H3
InChIKeyTZTOOHPBSPOZKQ-UHFFFAOYSA-N
XLogP2.47
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde?
The IUPAC name of 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde (CID 170805944) is 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde.
What is the SMILES notation for 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde?
The canonical SMILES for 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde is CC1(C)OB(C(=Cc2ccc(C=O)cc2)CN)OC1(C)C.
What is the InChIKey of 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde?
The InChIKey is TZTOOHPBSPOZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO3/c1-15(2)16(3,4)21-17(20-15)14(10-18)9-12-5-7-13(11-19)8-6-12/h5-9,11H,10,18H2,1-4H3.
What are the key properties of 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde?
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde has a molecular weight of 287.17 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde is sourced from PubChem (CID 170805944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).