[2-(dimethylamino)naphthalen-1-yl]oxyboronic acid

C12H14BNO3 — CID 175426704

IUPAC[2-(dimethylamino)naphthalen-1-yl]oxyboronic acid
SMILESCN(C)c1ccc2ccccc2c1OB(O)O
InChIInChI=1S/C12H14BNO3/c1-14(2)11-8-7-9-5-3-4-6-10(9)12(11)17-13(15)16/h3-8,15-16H,1-2H3
InChIKeyWFNDXDOEXKKPMD-UHFFFAOYSA-N
MW231.06 g/mol
LogP1.25
Rot. Bonds3

About [2-(dimethylamino)naphthalen-1-yl]oxyboronic acid

[2-(dimethylamino)naphthalen-1-yl]oxyboronic acid (PubChem CID 175426704) has the molecular formula C12H14BNO3 and a molecular weight of 231.06 g/mol. Its IUPAC name is [2-(dimethylamino)naphthalen-1-yl]oxyboronic acid.

Molecular Properties

Compound Name[2-(dimethylamino)naphthalen-1-yl]oxyboronic acid
PubChem CID175426704
Molecular FormulaC12H14BNO3
Molecular Weight231.06 g/mol
Exact Mass231.11
IUPAC Name[2-(dimethylamino)naphthalen-1-yl]oxyboronic acid
SMILESCN(C)c1ccc2ccccc2c1OB(O)O
InChIInChI=1S/C12H14BNO3/c1-14(2)11-8-7-9-5-3-4-6-10(9)12(11)17-13(15)16/h3-8,15-16H,1-2H3
InChIKeyWFNDXDOEXKKPMD-UHFFFAOYSA-N
XLogP1.25
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.06
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxynaphthalen-1-yl)oxyboronic acid
CID 54264761
N,N-dimethylnaphthalen-1-amine;hydroxylamine
CID 135773162
N,N,1-trimethylnaphthalen-2-amine;hydrochloride
CID 174570104
1-[[2-(dimethylamino)naphthalen-1-yl]methyl]-N,N-dimethylnaphthalen-2-amine
CID 15514899
1-ethenyl-N,N-dimethylnaphthalen-2-amine
CID 152636612
N,N-dimethylnaphthalen-1-amine;sulfuric acid
CID 159908177
2-(dimethylamino)naphthalene-1-diazonium chloride
CID 88633498
N,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid)
CID 172817578
N,1-dimethyl-N-naphthalen-2-ylnaphthalen-2-amine
CID 143268733
N,N-dimethyl-1-nitronaphthalen-2-amine
CID 154584370
2-(diethylamino)naphthalen-1-ol
CID 23323383
1-(2-dimethylphosphanylnaphthalen-1-yl)-N,N-dimethylnaphthalen-2-amine
CID 11078830

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)naphthalen-1-yl]oxyboronic acid?
The IUPAC name of [2-(dimethylamino)naphthalen-1-yl]oxyboronic acid (CID 175426704) is [2-(dimethylamino)naphthalen-1-yl]oxyboronic acid.
What is the SMILES notation for [2-(dimethylamino)naphthalen-1-yl]oxyboronic acid?
The canonical SMILES for [2-(dimethylamino)naphthalen-1-yl]oxyboronic acid is CN(C)c1ccc2ccccc2c1OB(O)O.
What is the InChIKey of [2-(dimethylamino)naphthalen-1-yl]oxyboronic acid?
The InChIKey is WFNDXDOEXKKPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BNO3/c1-14(2)11-8-7-9-5-3-4-6-10(9)12(11)17-13(15)16/h3-8,15-16H,1-2H3.
What are the key properties of [2-(dimethylamino)naphthalen-1-yl]oxyboronic acid?
[2-(dimethylamino)naphthalen-1-yl]oxyboronic acid has a molecular weight of 231.06 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)naphthalen-1-yl]oxyboronic acid is sourced from PubChem (CID 175426704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).