4-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]quinolin-2-amine;2,4-dibromoquinoline;N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine

C49H63BBr3N9O2 — CID 159606029

About 4-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]quinolin-2-amine;2,4-dibromoquinoline;N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine

4-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]quinolin-2-amine;2,4-dibromoquinoline;N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine (PubChem CID 159606029) has the molecular formula C49H63BBr3N9O2 and a molecular weight of 1060.63 g/mol. Its IUPAC name is 4-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]quinolin-2-amine;2,4-dibromoquinoline;N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine.

Molecular Properties

• Compound Name: 4-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]quinolin-2-amine;2,4-dibromoquinoline;N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
• PubChem CID: 159606029
• Molecular Formula: C49H63BBr3N9O2
• Molecular Weight: 1060.63 g/mol
• Exact Mass: 1057.27
• IUPAC Name: 4-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]quinolin-2-amine;2,4-dibromoquinoline;N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
• SMILES: Brc1cc(Br)c2ccccc2n1.CN1CCN(CCCNc2cc(B3OC(C)(C)C(C)(C)O3)c3ccccc3n2)CC1.CN1CCN(CCCNc2cc(Br)c3ccccc3n2)CC1
• InChI: InChI=1S/C23H35BN4O2.C17H23BrN4.C9H5Br2N/c1-22(2)23(3,4)30-24(29-22)19-17-21(26-20-10-7-6-9-18(19)20)25-11-8-12-28-15-13-27(5)14-16-28;1-21-9-11-22(12-10-21)8-4-7-19-17-13-15(18)14-5-2-3-6-16(14)20-17;10-7-5-9(11)12-8-4-2-1-3-6(7)8/h6-7,9-10,17H,8,11-16H2,1-5H3,(H,25,26);2-3,5-6,13H,4,7-12H2,1H3,(H,19,20);1-5H
• InChIKey: MMBZQYHDEGNRPB-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 94.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.63
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]quinolin-2-amine;2,4-dibromoquinoline;N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?

The IUPAC name of 4-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]quinolin-2-amine;2,4-dibromoquinoline;N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine (CID 159606029) is 4-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]quinolin-2-amine;2,4-dibromoquinoline;N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine.

What is the SMILES notation for 4-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]quinolin-2-amine;2,4-dibromoquinoline;N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?

The canonical SMILES for 4-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]quinolin-2-amine;2,4-dibromoquinoline;N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine is Brc1cc(Br)c2ccccc2n1.CN1CCN(CCCNc2cc(B3OC(C)(C)C(C)(C)O3)c3ccccc3n2)CC1.CN1CCN(CCCNc2cc(Br)c3ccccc3n2)CC1.

What is the InChIKey of 4-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]quinolin-2-amine;2,4-dibromoquinoline;N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?

The InChIKey is MMBZQYHDEGNRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BN4O2.C17H23BrN4.C9H5Br2N/c1-22(2)23(3,4)30-24(29-22)19-17-21(26-20-10-7-6-9-18(19)20)25-11-8-12-28-15-13-27(5)14-16-28;1-21-9-11-22(12-10-21)8-4-7-19-17-13-15(18)14-5-2-3-6-16(14)20-17;10-7-5-9(11)12-8-4-2-1-3-6(7)8/h6-7,9-10,17H,8,11-16H2,1-5H3,(H,25,26);2-3,5-6,13H,4,7-12H2,1H3,(H,19,20);1-5H.

What are the key properties of 4-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]quinolin-2-amine;2,4-dibromoquinoline;N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?

4-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]quinolin-2-amine;2,4-dibromoquinoline;N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine has a molecular weight of 1060.63 g/mol, XLogP of 9.39, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[3-(4-methylpiperazin-1-yl)propyl]quinolin-2-amine;2,4-dibromoquinoline;N-[3-(4-methylpiperazin-1-yl)propyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine is sourced from PubChem (CID 159606029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).