[3-(aminomethylamino)propyl-(2-phenylethyl)amino]methanol;6-bromo-13-methyl-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethene;1-[(2-methylpropan-2-yl)oxy]ethanol;prop-1-yne

C44H69BrN6O3 — CID 142002561

About [3-(aminomethylamino)propyl-(2-phenylethyl)amino]methanol;6-bromo-13-methyl-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethene;1-[(2-methylpropan-2-yl)oxy]ethanol;prop-1-yne

[3-(aminomethylamino)propyl-(2-phenylethyl)amino]methanol;6-bromo-13-methyl-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethene;1-[(2-methylpropan-2-yl)oxy]ethanol;prop-1-yne (PubChem CID 142002561) has the molecular formula C44H69BrN6O3 and a molecular weight of 809.98 g/mol. Its IUPAC name is [3-(aminomethylamino)propyl-(2-phenylethyl)amino]methanol;6-bromo-13-methyl-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethene;1-[(2-methylpropan-2-yl)oxy]ethanol;prop-1-yne.

Molecular Properties

• Compound Name: [3-(aminomethylamino)propyl-(2-phenylethyl)amino]methanol;6-bromo-13-methyl-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethene;1-[(2-methylpropan-2-yl)oxy]ethanol;prop-1-yne
• PubChem CID: 142002561
• Molecular Formula: C44H69BrN6O3
• Molecular Weight: 809.98 g/mol
• Exact Mass: 808.46
• IUPAC Name: [3-(aminomethylamino)propyl-(2-phenylethyl)amino]methanol;6-bromo-13-methyl-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethene;1-[(2-methylpropan-2-yl)oxy]ethanol;prop-1-yne
• SMILES: C#CC.C=C.CC(O)OC(C)(C)C.Cc1ccc2c(c1)CCc1cc(Br)cnc1C2N1CCN(C)CC1.NCNCCCN(CO)CCc1ccccc1
• InChI: InChI=1S/C20H24BrN3.C13H23N3O.C6H14O2.C3H4.C2H4/c1-14-3-6-18-15(11-14)4-5-16-12-17(21)13-22-19(16)20(18)24-9-7-23(2)8-10-24;14-11-15-8-4-9-16(12-17)10-7-13-5-2-1-3-6-13;1-5(7)8-6(2,3)4;1-3-2;1-2/h3,6,11-13,20H,4-5,7-10H2,1-2H3;1-3,5-6,15,17H,4,7-12,14H2;5,7H,1-4H3;1H,2H3;1-2H2
• InChIKey: AZDVIJFBEIAXQD-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 110.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.98
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethylamino)propyl-(2-phenylethyl)amino]methanol;6-bromo-13-methyl-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethene;1-[(2-methylpropan-2-yl)oxy]ethanol;prop-1-yne?

The IUPAC name of [3-(aminomethylamino)propyl-(2-phenylethyl)amino]methanol;6-bromo-13-methyl-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethene;1-[(2-methylpropan-2-yl)oxy]ethanol;prop-1-yne (CID 142002561) is [3-(aminomethylamino)propyl-(2-phenylethyl)amino]methanol;6-bromo-13-methyl-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethene;1-[(2-methylpropan-2-yl)oxy]ethanol;prop-1-yne.

What is the SMILES notation for [3-(aminomethylamino)propyl-(2-phenylethyl)amino]methanol;6-bromo-13-methyl-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethene;1-[(2-methylpropan-2-yl)oxy]ethanol;prop-1-yne?

The canonical SMILES for [3-(aminomethylamino)propyl-(2-phenylethyl)amino]methanol;6-bromo-13-methyl-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethene;1-[(2-methylpropan-2-yl)oxy]ethanol;prop-1-yne is C#CC.C=C.CC(O)OC(C)(C)C.Cc1ccc2c(c1)CCc1cc(Br)cnc1C2N1CCN(C)CC1.NCNCCCN(CO)CCc1ccccc1.

What is the InChIKey of [3-(aminomethylamino)propyl-(2-phenylethyl)amino]methanol;6-bromo-13-methyl-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethene;1-[(2-methylpropan-2-yl)oxy]ethanol;prop-1-yne?

The InChIKey is AZDVIJFBEIAXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3.C13H23N3O.C6H14O2.C3H4.C2H4/c1-14-3-6-18-15(11-14)4-5-16-12-17(21)13-22-19(16)20(18)24-9-7-23(2)8-10-24;14-11-15-8-4-9-16(12-17)10-7-13-5-2-1-3-6-13;1-5(7)8-6(2,3)4;1-3-2;1-2/h3,6,11-13,20H,4-5,7-10H2,1-2H3;1-3,5-6,15,17H,4,7-12,14H2;5,7H,1-4H3;1H,2H3;1-2H2.

What are the key properties of [3-(aminomethylamino)propyl-(2-phenylethyl)amino]methanol;6-bromo-13-methyl-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethene;1-[(2-methylpropan-2-yl)oxy]ethanol;prop-1-yne?

[3-(aminomethylamino)propyl-(2-phenylethyl)amino]methanol;6-bromo-13-methyl-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethene;1-[(2-methylpropan-2-yl)oxy]ethanol;prop-1-yne has a molecular weight of 809.98 g/mol, XLogP of 6.55, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(aminomethylamino)propyl-(2-phenylethyl)amino]methanol;6-bromo-13-methyl-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethene;1-[(2-methylpropan-2-yl)oxy]ethanol;prop-1-yne is sourced from PubChem (CID 142002561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).