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

C14H20BNO3 — CID 168654447

IUPACN-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1NC=O
InChIInChI=1S/C14H20BNO3/c1-10-6-7-11(8-12(10)16-9-17)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3,(H,16,17)
InChIKeyXJLRKNVMBYLHLB-UHFFFAOYSA-N
MW261.13 g/mol
LogP1.86
Rot. Bonds3

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

N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide (PubChem CID 168654447) has the molecular formula C14H20BNO3 and a molecular weight of 261.13 g/mol. Its IUPAC name is N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide.

Molecular Properties

Compound NameN-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
PubChem CID168654447
Molecular FormulaC14H20BNO3
Molecular Weight261.13 g/mol
Exact Mass261.15
IUPAC NameN-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1NC=O
InChIInChI=1S/C14H20BNO3/c1-10-6-7-11(8-12(10)16-9-17)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3,(H,16,17)
InChIKeyXJLRKNVMBYLHLB-UHFFFAOYSA-N
XLogP1.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 51.86
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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Related Compounds

N,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486663
4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
CID 169370628
2-(hydroxyamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 169115117
N-[2-formyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N'-methylmethanimidamide
CID 174086215
4,4,5,5-tetramethyl-2-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-1,3,2-dioxaborolane
CID 143974661
3-chloro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
CID 122399968
[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid
CID 154499375
N-(2,5-dimethylphenyl)formamide;methane
CID 143644510
4,4,5,5-tetramethyl-2-(3-methyl-4-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 71237750
N,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 151988900
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide
CID 163343031
2-methyl-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164946099

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide?
The IUPAC name of N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide (CID 168654447) is N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide.
What is the SMILES notation for N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide?
The canonical SMILES for N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide is Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1NC=O.
What is the InChIKey of N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide?
The InChIKey is XJLRKNVMBYLHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO3/c1-10-6-7-11(8-12(10)16-9-17)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3,(H,16,17).
What are the key properties of N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide?
N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide has a molecular weight of 261.13 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide is sourced from PubChem (CID 168654447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).