3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbaldehyde

C16H23BN2O3 — CID 170814261

IUPAC3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbaldehyde
SMILESCNCC(=Cc1cnccc1C=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BN2O3/c1-15(2)16(3,4)22-17(21-15)14(10-18-5)8-13-9-19-7-6-12(13)11-20/h6-9,11,18H,10H2,1-5H3
InChIKeyYZFWLTFAYJOWGD-UHFFFAOYSA-N
MW302.18 g/mol
LogP2.13
Rot. Bonds5

About 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbaldehyde

3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbaldehyde (PubChem CID 170814261) has the molecular formula C16H23BN2O3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbaldehyde
PubChem CID170814261
Molecular FormulaC16H23BN2O3
Molecular Weight302.18 g/mol
Exact Mass302.18
IUPAC Name3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbaldehyde
SMILESCNCC(=Cc1cnccc1C=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BN2O3/c1-15(2)16(3,4)22-17(21-15)14(10-18-5)8-13-9-19-7-6-12(13)11-20/h6-9,11,18H,10H2,1-5H3
InChIKeyYZFWLTFAYJOWGD-UHFFFAOYSA-N
XLogP2.13
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4-formyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804487
4-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170814750
2,5-dimethoxy-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170815244
2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-(trifluoromethyl)benzaldehyde
CID 170815219
N-methyl-3-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813876
2-fluoro-4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170814387
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carbaldehyde
CID 170813909
4-hydroxy-5-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170815009
tert-butyl N-[3-(3-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809071
methyl 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carboxylate
CID 170808381
3-(2-ethenylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814027
3-(1H-imidazol-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813860

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbaldehyde?
The IUPAC name of 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbaldehyde (CID 170814261) is 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbaldehyde?
The canonical SMILES for 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbaldehyde is CNCC(=Cc1cnccc1C=O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbaldehyde?
The InChIKey is YZFWLTFAYJOWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN2O3/c1-15(2)16(3,4)22-17(21-15)14(10-18-5)8-13-9-19-7-6-12(13)11-20/h6-9,11,18H,10H2,1-5H3.
What are the key properties of 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbaldehyde?
3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbaldehyde has a molecular weight of 302.18 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbaldehyde is sourced from PubChem (CID 170814261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).