2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine

C14H21BN2O2 — CID 57416568

IUPAC2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine
SMILESCc1nccc(N)c1/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H21BN2O2/c1-10-11(12(16)7-9-17-10)6-8-15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3,(H2,16,17)/b8-6+
InChIKeyMSWSQWMQLJDDJH-SOFGYWHQSA-N
MW260.15 g/mol
LogP2.62
Rot. Bonds2

About 2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine

2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine (PubChem CID 57416568) has the molecular formula C14H21BN2O2 and a molecular weight of 260.15 g/mol. Its IUPAC name is 2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine.

Molecular Properties

Compound Name2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine
PubChem CID57416568
Molecular FormulaC14H21BN2O2
Molecular Weight260.15 g/mol
Exact Mass260.17
IUPAC Name2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine
SMILESCc1nccc(N)c1/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H21BN2O2/c1-10-11(12(16)7-9-17-10)6-8-15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3,(H2,16,17)/b8-6+
InChIKeyMSWSQWMQLJDDJH-SOFGYWHQSA-N
XLogP2.62
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine?
The IUPAC name of 2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine (CID 57416568) is 2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine.
What is the SMILES notation for 2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine?
The canonical SMILES for 2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine is Cc1nccc(N)c1/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine?
The InChIKey is MSWSQWMQLJDDJH-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H21BN2O2/c1-10-11(12(16)7-9-17-10)6-8-15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3,(H2,16,17)/b8-6+.
What are the key properties of 2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine?
2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine has a molecular weight of 260.15 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine is sourced from PubChem (CID 57416568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).