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

C17H25BClNO3 — CID 70976041

IUPACN-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(Cl)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BClNO3/c1-15(2,3)14(21)20-13-9-8-11(19)10-12(13)18-22-16(4,5)17(6,7)23-18/h8-10H,1-7H3,(H,20,21)
InChIKeyXFYJYUOGOHTUJP-UHFFFAOYSA-N
MW337.66 g/mol
LogP3.62
Rot. Bonds2

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

N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide (PubChem CID 70976041) has the molecular formula C17H25BClNO3 and a molecular weight of 337.66 g/mol. Its IUPAC name is N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide
PubChem CID70976041
Molecular FormulaC17H25BClNO3
Molecular Weight337.66 g/mol
Exact Mass337.16
IUPAC NameN-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc(Cl)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BClNO3/c1-15(2,3)14(21)20-13-9-8-11(19)10-12(13)18-22-16(4,5)17(6,7)23-18/h8-10H,1-7H3,(H,20,21)
InChIKeyXFYJYUOGOHTUJP-UHFFFAOYSA-N
XLogP3.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.66
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-2,2-dimethylpropanamide
CID 70975923
N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 156594464
N-(4-chloro-2-hydroxyphenyl)-2,2-dimethylpropanamide
CID 14911507
N-[4,5-dichloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 75486283
[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid
CID 154729958
2,2-dichloro-N-(2,4-dichlorophenyl)propanamide
CID 521736
2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 11163291
N-[4-chloro-2-(3-hydroxy-3-methylbutoxy)phenyl]-2,2-dimethylpropanamide
CID 165344311
tert-butyl N-[7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175803529
2-bromo-N-(4-chloro-2-iodophenyl)-2-methylpropanamide
CID 107624939
1-(5-chloro-2-methoxyphenyl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 56776853
N-[2-chloro-4-(furan-2-yl)phenyl]-2,2-dimethylpropanamide
CID 168527698

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide (CID 70976041) is N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc(Cl)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide?
The InChIKey is XFYJYUOGOHTUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BClNO3/c1-15(2,3)14(21)20-13-9-8-11(19)10-12(13)18-22-16(4,5)17(6,7)23-18/h8-10H,1-7H3,(H,20,21).
What are the key properties of N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide?
N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 337.66 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 70976041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).