N-benzyl-6-chloroquinoxalin-2-amine;N-benzyl-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;tert-butyl 4-[2-(benzylamino)quinoxalin-6-yl]pyrazole-1-carboxylate;2,6-dichloroquinoxaline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine

C81H80BCl3N18O4 — CID 161051989

About N-benzyl-6-chloroquinoxalin-2-amine;N-benzyl-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;tert-butyl 4-[2-(benzylamino)quinoxalin-6-yl]pyrazole-1-carboxylate;2,6-dichloroquinoxaline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine

N-benzyl-6-chloroquinoxalin-2-amine;N-benzyl-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;tert-butyl 4-[2-(benzylamino)quinoxalin-6-yl]pyrazole-1-carboxylate;2,6-dichloroquinoxaline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine (PubChem CID 161051989) has the molecular formula C81H80BCl3N18O4 and a molecular weight of 1486.82 g/mol. Its IUPAC name is N-benzyl-6-chloroquinoxalin-2-amine;N-benzyl-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;tert-butyl 4-[2-(benzylamino)quinoxalin-6-yl]pyrazole-1-carboxylate;2,6-dichloroquinoxaline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine.

Molecular Properties

• Compound Name: N-benzyl-6-chloroquinoxalin-2-amine;N-benzyl-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;tert-butyl 4-[2-(benzylamino)quinoxalin-6-yl]pyrazole-1-carboxylate;2,6-dichloroquinoxaline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine
• PubChem CID: 161051989
• Molecular Formula: C81H80BCl3N18O4
• Molecular Weight: 1486.82 g/mol
• Exact Mass: 1484.58
• IUPAC Name: N-benzyl-6-chloroquinoxalin-2-amine;N-benzyl-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;tert-butyl 4-[2-(benzylamino)quinoxalin-6-yl]pyrazole-1-carboxylate;2,6-dichloroquinoxaline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine
• SMILES: CC(C)(C)OC(=O)n1cc(-c2ccc3nc(NCc4ccccc4)cnc3c2)cn1.Clc1ccc2nc(Cl)cnc2c1.Clc1ccc2nc(NCc3ccccc3)cnc2c1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.NCc1ccccc1.c1ccc(CNc2cnc3cc(-c4cn[nH]c4)ccc3n2)cc1
• InChI: InChI=1S/C23H23N5O2.C18H15N5.C15H12ClN3.C10H17BN2O2.C8H4Cl2N2.C7H9N/c1-23(2,3)30-22(29)28-15-18(13-26-28)17-9-10-19-20(11-17)24-14-21(27-19)25-12-16-7-5-4-6-8-16;1-2-4-13(5-3-1)9-20-18-12-19-17-8-14(6-7-16(17)23-18)15-10-21-22-11-15;16-12-6-7-13-14(8-12)17-10-15(19-13)18-9-11-4-2-1-3-5-11;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;9-5-1-2-6-7(3-5)11-4-8(10)12-6;8-6-7-4-2-1-3-5-7/h4-11,13-15H,12H2,1-3H3,(H,25,27);1-8,10-12H,9H2,(H,20,23)(H,21,22);1-8,10H,9H2,(H,18,19);6-7H,1-5H3;1-4H;1-5H,6,8H2
• InChIKey: UCGIZMSSBAZCRD-UHFFFAOYSA-N
• XLogP: 17.22
• TPSA: 274.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1486.82
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-chloroquinoxalin-2-amine;N-benzyl-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;tert-butyl 4-[2-(benzylamino)quinoxalin-6-yl]pyrazole-1-carboxylate;2,6-dichloroquinoxaline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine?

The IUPAC name of N-benzyl-6-chloroquinoxalin-2-amine;N-benzyl-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;tert-butyl 4-[2-(benzylamino)quinoxalin-6-yl]pyrazole-1-carboxylate;2,6-dichloroquinoxaline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine (CID 161051989) is N-benzyl-6-chloroquinoxalin-2-amine;N-benzyl-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;tert-butyl 4-[2-(benzylamino)quinoxalin-6-yl]pyrazole-1-carboxylate;2,6-dichloroquinoxaline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine.

What is the SMILES notation for N-benzyl-6-chloroquinoxalin-2-amine;N-benzyl-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;tert-butyl 4-[2-(benzylamino)quinoxalin-6-yl]pyrazole-1-carboxylate;2,6-dichloroquinoxaline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine?

The canonical SMILES for N-benzyl-6-chloroquinoxalin-2-amine;N-benzyl-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;tert-butyl 4-[2-(benzylamino)quinoxalin-6-yl]pyrazole-1-carboxylate;2,6-dichloroquinoxaline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine is CC(C)(C)OC(=O)n1cc(-c2ccc3nc(NCc4ccccc4)cnc3c2)cn1.Clc1ccc2nc(Cl)cnc2c1.Clc1ccc2nc(NCc3ccccc3)cnc2c1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.NCc1ccccc1.c1ccc(CNc2cnc3cc(-c4cn[nH]c4)ccc3n2)cc1.

What is the InChIKey of N-benzyl-6-chloroquinoxalin-2-amine;N-benzyl-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;tert-butyl 4-[2-(benzylamino)quinoxalin-6-yl]pyrazole-1-carboxylate;2,6-dichloroquinoxaline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine?

The InChIKey is UCGIZMSSBAZCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2.C18H15N5.C15H12ClN3.C10H17BN2O2.C8H4Cl2N2.C7H9N/c1-23(2,3)30-22(29)28-15-18(13-26-28)17-9-10-19-20(11-17)24-14-21(27-19)25-12-16-7-5-4-6-8-16;1-2-4-13(5-3-1)9-20-18-12-19-17-8-14(6-7-16(17)23-18)15-10-21-22-11-15;16-12-6-7-13-14(8-12)17-10-15(19-13)18-9-11-4-2-1-3-5-11;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;9-5-1-2-6-7(3-5)11-4-8(10)12-6;8-6-7-4-2-1-3-5-7/h4-11,13-15H,12H2,1-3H3,(H,25,27);1-8,10-12H,9H2,(H,20,23)(H,21,22);1-8,10H,9H2,(H,18,19);6-7H,1-5H3;1-4H;1-5H,6,8H2.

What are the key properties of N-benzyl-6-chloroquinoxalin-2-amine;N-benzyl-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;tert-butyl 4-[2-(benzylamino)quinoxalin-6-yl]pyrazole-1-carboxylate;2,6-dichloroquinoxaline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine?

N-benzyl-6-chloroquinoxalin-2-amine;N-benzyl-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;tert-butyl 4-[2-(benzylamino)quinoxalin-6-yl]pyrazole-1-carboxylate;2,6-dichloroquinoxaline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine has a molecular weight of 1486.82 g/mol, XLogP of 17.22, 13 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-6-chloroquinoxalin-2-amine;N-benzyl-6-(1H-pyrazol-4-yl)quinoxalin-2-amine;tert-butyl 4-[2-(benzylamino)quinoxalin-6-yl]pyrazole-1-carboxylate;2,6-dichloroquinoxaline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phenylmethanamine is sourced from PubChem (CID 161051989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).