3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde

C14H19BN2O3 — CID 177232086

IUPAC3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde
SMILES[H]/N=C(\B1OC(C)(C)C(C)(C)O1)c1ccc(C=O)cc1N
InChIInChI=1S/C14H19BN2O3/c1-13(2)14(3,4)20-15(19-13)12(17)10-6-5-9(8-18)7-11(10)16/h5-8,17H,16H2,1-4H3/b17-12-
InChIKeyVKYFZKZMKKDWES-ATVHPVEESA-N
MW274.13 g/mol
LogP2.08
Rot. Bonds3

About 3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde

3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde (PubChem CID 177232086) has the molecular formula C14H19BN2O3 and a molecular weight of 274.13 g/mol. Its IUPAC name is 3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde.

Molecular Properties

Compound Name3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde
PubChem CID177232086
Molecular FormulaC14H19BN2O3
Molecular Weight274.13 g/mol
Exact Mass274.15
IUPAC Name3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde
SMILES[H]/N=C(\B1OC(C)(C)C(C)(C)O1)c1ccc(C=O)cc1N
InChIInChI=1S/C14H19BN2O3/c1-13(2)14(3,4)20-15(19-13)12(17)10-6-5-9(8-18)7-11(10)16/h5-8,17H,16H2,1-4H3/b17-12-
InChIKeyVKYFZKZMKKDWES-ATVHPVEESA-N
XLogP2.08
TPSA85.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170805944
4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802686
4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170801342
3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802691
1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methylphenyl]ethanone
CID 170806653
ethyl 2-amino-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170803860
2-[2-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-imino-N-methylacetamide
CID 156720399
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-carbaldehyde
CID 167734414
4-amino-3-methylbenzaldehyde;3,4-dimethylbenzaldehyde
CID 161093718
4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide
CID 154679460
N-[3-(3-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807578
4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde
CID 171191274

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde?
The IUPAC name of 3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde (CID 177232086) is 3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde.
What is the SMILES notation for 3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde?
The canonical SMILES for 3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde is [H]/N=C(\B1OC(C)(C)C(C)(C)O1)c1ccc(C=O)cc1N.
What is the InChIKey of 3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde?
The InChIKey is VKYFZKZMKKDWES-ATVHPVEESA-N. The full InChI is InChI=1S/C14H19BN2O3/c1-13(2)14(3,4)20-15(19-13)12(17)10-6-5-9(8-18)7-11(10)16/h5-8,17H,16H2,1-4H3/b17-12-.
What are the key properties of 3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde?
3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde has a molecular weight of 274.13 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde is sourced from PubChem (CID 177232086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).