(4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid

C16H19BClNO2 — CID 66918163

IUPAC(4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid
SMILESCN(C)CCOc1ccc(B(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H19BClNO2/c1-19(2)11-12-21-16-9-5-14(6-10-16)17(20)13-3-7-15(18)8-4-13/h3-10,20H,11-12H2,1-2H3
InChIKeySJCHIHZLRRKHKM-UHFFFAOYSA-N
MW303.60 g/mol
LogP1.38
Rot. Bonds6

About (4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid

(4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid (PubChem CID 66918163) has the molecular formula C16H19BClNO2 and a molecular weight of 303.60 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid
PubChem CID66918163
Molecular FormulaC16H19BClNO2
Molecular Weight303.60 g/mol
Exact Mass303.12
IUPAC Name(4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid
SMILESCN(C)CCOc1ccc(B(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H19BClNO2/c1-19(2)11-12-21-16-9-5-14(6-10-16)17(20)13-3-7-15(18)8-4-13/h3-10,20H,11-12H2,1-2H3
InChIKeySJCHIHZLRRKHKM-UHFFFAOYSA-N
XLogP1.38
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.60
LogP ≤ 51.38
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

(2S)-1-(4-chlorophenyl)-2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ol
CID 125466418
2-[4-[(Z)-4-chloro-1,2-bis(4-chlorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 10116364
2-[4-[(Z)-1,3-bis(4-chlorophenyl)-2-methylprop-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 162640325
2-[4-[(E)-4-chloro-2-(4-chlorophenyl)-1-(4-methoxyphenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 10205424
N-[2-(4-chlorophenoxy)ethyl]-N-propylpropan-1-amine
CID 5261961
2-(3,4-dichlorophenoxy)-N,N-dimethylethanamine
CID 86117410
2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine
CID 70013344
[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid
CID 53216473
3-[2-(4-chlorophenoxy)ethyl-methylamino]propanamide
CID 39750578
2-(4-tert-butylphenoxy)-N,N-dimethylethanamine
CID 5261951
2-[4-[2-(dimethylamino)ethoxy]phenyl]ethanol
CID 83390498
2-bromo-N-[2-(4-chlorophenoxy)ethyl]-N,2-dimethylpropanamide
CID 115649486

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid?
The IUPAC name of (4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid (CID 66918163) is (4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid.
What is the SMILES notation for (4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid?
The canonical SMILES for (4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid is CN(C)CCOc1ccc(B(O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid?
The InChIKey is SJCHIHZLRRKHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BClNO2/c1-19(2)11-12-21-16-9-5-14(6-10-16)17(20)13-3-7-15(18)8-4-13/h3-10,20H,11-12H2,1-2H3.
What are the key properties of (4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid?
(4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid has a molecular weight of 303.60 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid is sourced from PubChem (CID 66918163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).