3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine

C21H23BN2O2 — CID 66800865

IUPAC3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
SMILESCC1(C)OB(c2ccc3nc(N)c(-c4ccccc4)cc3c2)OC1(C)C
InChIInChI=1S/C21H23BN2O2/c1-20(2)21(3,4)26-22(25-20)16-10-11-18-15(12-16)13-17(19(23)24-18)14-8-6-5-7-9-14/h5-13H,1-4H3,(H2,23,24)
InChIKeyQUSYATLQWHLOOG-UHFFFAOYSA-N
MW346.24 g/mol
LogP3.78
Rot. Bonds2

About 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine

3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine (PubChem CID 66800865) has the molecular formula C21H23BN2O2 and a molecular weight of 346.24 g/mol. Its IUPAC name is 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine.

Molecular Properties

Compound Name3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
PubChem CID66800865
Molecular FormulaC21H23BN2O2
Molecular Weight346.24 g/mol
Exact Mass346.19
IUPAC Name3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
SMILESCC1(C)OB(c2ccc3nc(N)c(-c4ccccc4)cc3c2)OC1(C)C
InChIInChI=1S/C21H23BN2O2/c1-20(2)21(3,4)26-22(25-20)16-10-11-18-15(12-16)13-17(19(23)24-18)14-8-6-5-7-9-14/h5-13H,1-4H3,(H2,23,24)
InChIKeyQUSYATLQWHLOOG-UHFFFAOYSA-N
XLogP3.78
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-6-[4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
CID 58789449
2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 68572114
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
4,4,5,5-tetramethyl-2-[6-[2-(2-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-[3-(2-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-[3-(4-phenylphenyl)phenyl]naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165007467
6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 157047687
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole
CID 174066680
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
3-phenylquinolin-2-amine;hydrochloride
CID 43865994
2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 139034816
2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 59188592
3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 151752438
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
The IUPAC name of 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine (CID 66800865) is 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine.
What is the SMILES notation for 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
The canonical SMILES for 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine is CC1(C)OB(c2ccc3nc(N)c(-c4ccccc4)cc3c2)OC1(C)C.
What is the InChIKey of 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
The InChIKey is QUSYATLQWHLOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BN2O2/c1-20(2)21(3,4)26-22(25-20)16-10-11-18-15(12-16)13-17(19(23)24-18)14-8-6-5-7-9-14/h5-13H,1-4H3,(H2,23,24).
What are the key properties of 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine has a molecular weight of 346.24 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine is sourced from PubChem (CID 66800865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).