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

C15H21BClNO3 — CID 156594464

IUPACN-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Cl)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H21BClNO3/c1-6-13(19)18-12-8-7-10(17)9-11(12)16-20-14(2,3)15(4,5)21-16/h7-9H,6H2,1-5H3,(H,18,19)
InChIKeyAVUCWPGCOZLEJP-UHFFFAOYSA-N
MW309.60 g/mol
LogP2.99
Rot. Bonds3

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

N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide (PubChem CID 156594464) has the molecular formula C15H21BClNO3 and a molecular weight of 309.60 g/mol. Its IUPAC name is N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
PubChem CID156594464
Molecular FormulaC15H21BClNO3
Molecular Weight309.60 g/mol
Exact Mass309.13
IUPAC NameN-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Cl)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H21BClNO3/c1-6-13(19)18-12-8-7-10(17)9-11(12)16-20-14(2,3)15(4,5)21-16/h7-9H,6H2,1-5H3,(H,18,19)
InChIKeyAVUCWPGCOZLEJP-UHFFFAOYSA-N
XLogP2.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.60
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-dimethylpropanamide
CID 70976041
N-(2,4-dichlorophenyl)propanamide
CID 923083
N-[2-(aminomethyl)-4-chlorophenyl]propanamide
CID 66877518
N-[4-chloro-2-[hydroxy(phenyl)methyl]phenyl]propanamide
CID 50882557
N-(3-chloro-4-fluoro-2-methylphenyl)propanamide
CID 159195412
N-[4-chloro-2-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-2,2-dimethylpropanamide
CID 70975923
N-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide
CID 112989530
N-(2-acetamido-4-chlorophenyl)-2-chloroacetamide
CID 167791626
N-[5-chloro-2-[2-methylsulfanyl-6-oxo-1-(2-oxopropyl)pyrimidin-4-yl]phenyl]acetamide;6-chloro-2-methylsulfanyl-3-(2-oxopropyl)pyrimidin-4-one;N-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 160796112
4-chloro-N-methyl-2-(propanoylamino)-N-propylbenzamide
CID 50956773
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide
CID 81271553
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 164653314

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]propanamide?
The IUPAC name of N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide (CID 156594464) is N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide.
What is the SMILES notation for N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The canonical SMILES for N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide is CCC(=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]propanamide?
The InChIKey is AVUCWPGCOZLEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BClNO3/c1-6-13(19)18-12-8-7-10(17)9-11(12)16-20-14(2,3)15(4,5)21-16/h7-9H,6H2,1-5H3,(H,18,19).
What are the key properties of N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
N-[4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide has a molecular weight of 309.60 g/mol, XLogP of 2.99, 3 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]propanamide is sourced from PubChem (CID 156594464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).