N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide

C14H20BNO3 — CID 144769662

IUPACN-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide
SMILESCC1(C)OB(c2cccc(CNC=O)c2)OC1(C)C
InChIInChI=1S/C14H20BNO3/c1-13(2)14(3,4)19-15(18-13)12-7-5-6-11(8-12)9-16-10-17/h5-8,10H,9H2,1-4H3,(H,16,17)
InChIKeySZIASVSGJZMOFS-UHFFFAOYSA-N
MW261.13 g/mol
LogP1.23
Rot. Bonds4

About N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide

N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide (PubChem CID 144769662) has the molecular formula C14H20BNO3 and a molecular weight of 261.13 g/mol. Its IUPAC name is N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide
PubChem CID144769662
Molecular FormulaC14H20BNO3
Molecular Weight261.13 g/mol
Exact Mass261.15
IUPAC NameN-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide
SMILESCC1(C)OB(c2cccc(CNC=O)c2)OC1(C)C
InChIInChI=1S/C14H20BNO3/c1-13(2)14(3,4)19-15(18-13)12-7-5-6-11(8-12)9-16-10-17/h5-8,10H,9H2,1-4H3,(H,16,17)
InChIKeySZIASVSGJZMOFS-UHFFFAOYSA-N
XLogP1.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide?
The IUPAC name of N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide (CID 144769662) is N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide.
What is the SMILES notation for N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide?
The canonical SMILES for N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide is CC1(C)OB(c2cccc(CNC=O)c2)OC1(C)C.
What is the InChIKey of N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide?
The InChIKey is SZIASVSGJZMOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO3/c1-13(2)14(3,4)19-15(18-13)12-7-5-6-11(8-12)9-16-10-17/h5-8,10H,9H2,1-4H3,(H,16,17).
What are the key properties of N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide?
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide has a molecular weight of 261.13 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide is sourced from PubChem (CID 144769662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).