N-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine

C22H26BN3O2 — CID 145173152

IUPACN-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine
SMILESC[C@@H](Nc1cnc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1)c1ccccc1
InChIInChI=1S/C22H26BN3O2/c1-15(16-9-7-6-8-10-16)25-20-14-24-19-13-17(11-12-18(19)26-20)23-27-21(2,3)22(4,5)28-23/h6-15H,1-5H3,(H,25,26)/t15-/m1/s1
InChIKeyPQUGSBZZRHIKEK-OAHLLOKOSA-N
MW375.28 g/mol
LogP4.10
Rot. Bonds4

About N-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine

N-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine (PubChem CID 145173152) has the molecular formula C22H26BN3O2 and a molecular weight of 375.28 g/mol. Its IUPAC name is N-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine.

Molecular Properties

Compound NameN-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine
PubChem CID145173152
Molecular FormulaC22H26BN3O2
Molecular Weight375.28 g/mol
Exact Mass375.21
IUPAC NameN-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine
SMILESC[C@@H](Nc1cnc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1)c1ccccc1
InChIInChI=1S/C22H26BN3O2/c1-15(16-9-7-6-8-10-16)25-20-14-24-19-13-17(11-12-18(19)26-20)23-27-21(2,3)22(4,5)28-23/h6-15H,1-5H3,(H,25,26)/t15-/m1/s1
InChIKeyPQUGSBZZRHIKEK-OAHLLOKOSA-N
XLogP4.10
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine?
The IUPAC name of N-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine (CID 145173152) is N-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine.
What is the SMILES notation for N-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine?
The canonical SMILES for N-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine is C[C@@H](Nc1cnc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1)c1ccccc1.
What is the InChIKey of N-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine?
The InChIKey is PQUGSBZZRHIKEK-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26BN3O2/c1-15(16-9-7-6-8-10-16)25-20-14-24-19-13-17(11-12-18(19)26-20)23-27-21(2,3)22(4,5)28-23/h6-15H,1-5H3,(H,25,26)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine?
N-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine has a molecular weight of 375.28 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenylethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxalin-2-amine is sourced from PubChem (CID 145173152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).