[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid

C10H15BClNO3 — CID 53216473

IUPAC[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid
SMILESCN(C)CCOc1cc(B(O)O)ccc1Cl
InChIInChI=1S/C10H15BClNO3/c1-13(2)5-6-16-10-7-8(11(14)15)3-4-9(10)12/h3-4,7,14-15H,5-6H2,1-2H3
InChIKeyBHSHKCFCHGIRGG-UHFFFAOYSA-N
MW243.50 g/mol
LogP-0.04
Rot. Bonds5

About [4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid

[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid (PubChem CID 53216473) has the molecular formula C10H15BClNO3 and a molecular weight of 243.50 g/mol. Its IUPAC name is [4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid
PubChem CID53216473
Molecular FormulaC10H15BClNO3
Molecular Weight243.50 g/mol
Exact Mass243.08
IUPAC Name[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid
SMILESCN(C)CCOc1cc(B(O)O)ccc1Cl
InChIInChI=1S/C10H15BClNO3/c1-13(2)5-6-16-10-7-8(11(14)15)3-4-9(10)12/h3-4,7,14-15H,5-6H2,1-2H3
InChIKeyBHSHKCFCHGIRGG-UHFFFAOYSA-N
XLogP-0.04
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.50
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid 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

(3-butoxy-4-chlorophenyl)boronic acid
CID 53216433
[4-chloro-3-(2-methylpropoxy)phenyl]boronic acid
CID 53216434
3-(5-bromo-2-chlorophenoxy)-N,N-dimethylpropan-1-amine
CID 114525429
(4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid
CID 66918163
2-(3,4-dichlorophenoxy)-N,N-dimethylethanamine
CID 86117410
[3-chloro-4-(2-propoxyethoxy)phenyl]boronic acid
CID 131397362
2-(3-chloro-2,5-dimethylphenoxy)-N,N-dimethylethanamine
CID 164836094
2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide
CID 70033242
4-chloro-3-[2-(dimethylamino)ethoxy]-N-phenylsulfanylaniline;fluoromethane
CID 142072355
5-[4-chloro-3-[2-(dimethylamino)ethoxy]anilino]sulfanylnaphthalen-1-ol
CID 142072340
2-bis(4-chloro-3-fluorophenyl)boranyloxy-N,N-dimethylethanamine
CID 58413882
3-chloro-4-[2-(dimethylamino)ethoxy]benzonitrile
CID 60667254

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid?
The IUPAC name of [4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid (CID 53216473) is [4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid?
The canonical SMILES for [4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid is CN(C)CCOc1cc(B(O)O)ccc1Cl.
What is the InChIKey of [4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid?
The InChIKey is BHSHKCFCHGIRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BClNO3/c1-13(2)5-6-16-10-7-8(11(14)15)3-4-9(10)12/h3-4,7,14-15H,5-6H2,1-2H3.
What are the key properties of [4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid?
[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid has a molecular weight of 243.50 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 53216473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).