2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

C14H20BNO3 — CID 130141132

IUPAC2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCNc1c(C=O)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H20BNO3/c1-13(2)14(3,4)19-15(18-13)11-8-6-7-10(9-17)12(11)16-5/h6-9,16H,1-5H3
InChIKeyJWIUDEJQQZBHOT-UHFFFAOYSA-N
MW261.13 g/mol
LogP1.84
Rot. Bonds3

About 2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 130141132) has the molecular formula C14H20BNO3 and a molecular weight of 261.13 g/mol. Its IUPAC name is 2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID130141132
Molecular FormulaC14H20BNO3
Molecular Weight261.13 g/mol
Exact Mass261.15
IUPAC Name2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCNc1c(C=O)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H20BNO3/c1-13(2)14(3,4)19-15(18-13)11-8-6-7-10(9-17)12(11)16-5/h6-9,16H,1-5H3
InChIKeyJWIUDEJQQZBHOT-UHFFFAOYSA-N
XLogP1.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 51.84
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 2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 130141132) is 2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is CNc1c(C=O)cccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is JWIUDEJQQZBHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO3/c1-13(2)14(3,4)19-15(18-13)11-8-6-7-10(9-17)12(11)16-5/h6-9,16H,1-5H3.
What are the key properties of 2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 261.13 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 130141132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).