4-bromobutyl acetate;4-[[1-(6-bromo-2-pyridinyl)piperidin-4-yl]-(2-hydroxyethyl)amino]butan-1-ol;tert-butyl 4-[4-acetyloxybutyl(2-hydroxyethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethylamino)piperidine-1-carboxylate;2,6-dibromopyridine;4-[2-hydroxyethyl(piperidin-4-yl)amino]butyl acetate;4-[2-hydroxyethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane;hydrochloride

C120H201BBr4ClN13O19 — CID 159881024

About 4-bromobutyl acetate;4-[[1-(6-bromo-2-pyridinyl)piperidin-4-yl]-(2-hydroxyethyl)amino]butan-1-ol;tert-butyl 4-[4-acetyloxybutyl(2-hydroxyethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethylamino)piperidine-1-carboxylate;2,6-dibromopyridine;4-[2-hydroxyethyl(piperidin-4-yl)amino]butyl acetate;4-[2-hydroxyethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane;hydrochloride

4-bromobutyl acetate;4-[[1-(6-bromo-2-pyridinyl)piperidin-4-yl]-(2-hydroxyethyl)amino]butan-1-ol;tert-butyl 4-[4-acetyloxybutyl(2-hydroxyethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethylamino)piperidine-1-carboxylate;2,6-dibromopyridine;4-[2-hydroxyethyl(piperidin-4-yl)amino]butyl acetate;4-[2-hydroxyethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane;hydrochloride (PubChem CID 159881024) has the molecular formula C120H201BBr4ClN13O19 and a molecular weight of 2495.88 g/mol. Its IUPAC name is 4-bromobutyl acetate;4-[[1-(6-bromo-2-pyridinyl)piperidin-4-yl]-(2-hydroxyethyl)amino]butan-1-ol;tert-butyl 4-[4-acetyloxybutyl(2-hydroxyethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethylamino)piperidine-1-carboxylate;2,6-dibromopyridine;4-[2-hydroxyethyl(piperidin-4-yl)amino]butyl acetate;4-[2-hydroxyethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane;hydrochloride.

Molecular Properties

• Compound Name: 4-bromobutyl acetate;4-[[1-(6-bromo-2-pyridinyl)piperidin-4-yl]-(2-hydroxyethyl)amino]butan-1-ol;tert-butyl 4-[4-acetyloxybutyl(2-hydroxyethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethylamino)piperidine-1-carboxylate;2,6-dibromopyridine;4-[2-hydroxyethyl(piperidin-4-yl)amino]butyl acetate;4-[2-hydroxyethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane;hydrochloride
• PubChem CID: 159881024
• Molecular Formula: C120H201BBr4ClN13O19
• Molecular Weight: 2495.88 g/mol
• Exact Mass: 2490.17
• IUPAC Name: 4-bromobutyl acetate;4-[[1-(6-bromo-2-pyridinyl)piperidin-4-yl]-(2-hydroxyethyl)amino]butan-1-ol;tert-butyl 4-[4-acetyloxybutyl(2-hydroxyethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethylamino)piperidine-1-carboxylate;2,6-dibromopyridine;4-[2-hydroxyethyl(piperidin-4-yl)amino]butyl acetate;4-[2-hydroxyethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane;hydrochloride
• SMILES: Brc1cccc(Br)n1.CC(=O)OCCCCBr.CC(=O)OCCCCN(CCO)C1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)OCCCCN(CCO)C1CCNCC1.CC(C)(C)OC(=O)N1CCC(NCCO)CC1.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(N(CCO)CCCCO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cl.OCCCCN(CCO)C1CCN(c2cccc(Br)n2)CC1
• InChI: InChI=1S/C30H45N3O2.C20H31BO2.C18H34N2O5.C16H26BrN3O2.C13H26N2O3.C12H24N2O3.C6H11BrO2.C5H3Br2N.ClH/c1-29(2)14-15-30(3,4)26-22-23(10-11-25(26)29)27-8-7-9-28(31-27)33-17-12-24(13-18-33)32(19-21-35)16-5-6-20-34;1-17(2)11-12-18(3,4)16-13-14(9-10-15(16)17)21-22-19(5,6)20(7,8)23-21;1-15(22)24-14-6-5-9-19(12-13-21)16-7-10-20(11-8-16)17(23)25-18(2,3)4;17-15-4-3-5-16(18-15)20-9-6-14(7-10-20)19(11-13-22)8-1-2-12-21;1-12(17)18-11-3-2-8-15(9-10-16)13-4-6-14-7-5-13;1-12(2,3)17-11(16)14-7-4-10(5-8-14)13-6-9-15;1-6(8)9-5-3-2-4-7;6-4-2-1-3-5(7)8-4;/h7-11,22,24,34-35H,5-6,12-21H2,1-4H3;9-10,13H,11-12H2,1-8H3;16,21H,5-14H2,1-4H3;3-5,14,21-22H,1-2,6-13H2;13-14,16H,2-11H2,1H3;10,13,15H,4-9H2,1-3H3;2-5H2,1H3;1-3H;1H
• InChIKey: SMSIYNHUALLBJP-UHFFFAOYSA-N
• XLogP: 19.47
• TPSA: 380.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 41
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2495.88
LogP ≤ 5	19.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl acetate;4-[[1-(6-bromo-2-pyridinyl)piperidin-4-yl]-(2-hydroxyethyl)amino]butan-1-ol;tert-butyl 4-[4-acetyloxybutyl(2-hydroxyethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethylamino)piperidine-1-carboxylate;2,6-dibromopyridine;4-[2-hydroxyethyl(piperidin-4-yl)amino]butyl acetate;4-[2-hydroxyethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane;hydrochloride?

The IUPAC name of 4-bromobutyl acetate;4-[[1-(6-bromo-2-pyridinyl)piperidin-4-yl]-(2-hydroxyethyl)amino]butan-1-ol;tert-butyl 4-[4-acetyloxybutyl(2-hydroxyethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethylamino)piperidine-1-carboxylate;2,6-dibromopyridine;4-[2-hydroxyethyl(piperidin-4-yl)amino]butyl acetate;4-[2-hydroxyethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane;hydrochloride (CID 159881024) is 4-bromobutyl acetate;4-[[1-(6-bromo-2-pyridinyl)piperidin-4-yl]-(2-hydroxyethyl)amino]butan-1-ol;tert-butyl 4-[4-acetyloxybutyl(2-hydroxyethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethylamino)piperidine-1-carboxylate;2,6-dibromopyridine;4-[2-hydroxyethyl(piperidin-4-yl)amino]butyl acetate;4-[2-hydroxyethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane;hydrochloride.

What is the SMILES notation for 4-bromobutyl acetate;4-[[1-(6-bromo-2-pyridinyl)piperidin-4-yl]-(2-hydroxyethyl)amino]butan-1-ol;tert-butyl 4-[4-acetyloxybutyl(2-hydroxyethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethylamino)piperidine-1-carboxylate;2,6-dibromopyridine;4-[2-hydroxyethyl(piperidin-4-yl)amino]butyl acetate;4-[2-hydroxyethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane;hydrochloride?

The canonical SMILES for 4-bromobutyl acetate;4-[[1-(6-bromo-2-pyridinyl)piperidin-4-yl]-(2-hydroxyethyl)amino]butan-1-ol;tert-butyl 4-[4-acetyloxybutyl(2-hydroxyethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethylamino)piperidine-1-carboxylate;2,6-dibromopyridine;4-[2-hydroxyethyl(piperidin-4-yl)amino]butyl acetate;4-[2-hydroxyethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane;hydrochloride is Brc1cccc(Br)n1.CC(=O)OCCCCBr.CC(=O)OCCCCN(CCO)C1CCN(C(=O)OC(C)(C)C)CC1.CC(=O)OCCCCN(CCO)C1CCNCC1.CC(C)(C)OC(=O)N1CCC(NCCO)CC1.CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(N(CCO)CCCCO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cl.OCCCCN(CCO)C1CCN(c2cccc(Br)n2)CC1.

What is the InChIKey of 4-bromobutyl acetate;4-[[1-(6-bromo-2-pyridinyl)piperidin-4-yl]-(2-hydroxyethyl)amino]butan-1-ol;tert-butyl 4-[4-acetyloxybutyl(2-hydroxyethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethylamino)piperidine-1-carboxylate;2,6-dibromopyridine;4-[2-hydroxyethyl(piperidin-4-yl)amino]butyl acetate;4-[2-hydroxyethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane;hydrochloride?

The InChIKey is SMSIYNHUALLBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O2.C20H31BO2.C18H34N2O5.C16H26BrN3O2.C13H26N2O3.C12H24N2O3.C6H11BrO2.C5H3Br2N.ClH/c1-29(2)14-15-30(3,4)26-22-23(10-11-25(26)29)27-8-7-9-28(31-27)33-17-12-24(13-18-33)32(19-21-35)16-5-6-20-34;1-17(2)11-12-18(3,4)16-13-14(9-10-15(16)17)21-22-19(5,6)20(7,8)23-21;1-15(22)24-14-6-5-9-19(12-13-21)16-7-10-20(11-8-16)17(23)25-18(2,3)4;17-15-4-3-5-16(18-15)20-9-6-14(7-10-20)19(11-13-22)8-1-2-12-21;1-12(17)18-11-3-2-8-15(9-10-16)13-4-6-14-7-5-13;1-12(2,3)17-11(16)14-7-4-10(5-8-14)13-6-9-15;1-6(8)9-5-3-2-4-7;6-4-2-1-3-5(7)8-4;/h7-11,22,24,34-35H,5-6,12-21H2,1-4H3;9-10,13H,11-12H2,1-8H3;16,21H,5-14H2,1-4H3;3-5,14,21-22H,1-2,6-13H2;13-14,16H,2-11H2,1H3;10,13,15H,4-9H2,1-3H3;2-5H2,1H3;1-3H;1H.

What are the key properties of 4-bromobutyl acetate;4-[[1-(6-bromo-2-pyridinyl)piperidin-4-yl]-(2-hydroxyethyl)amino]butan-1-ol;tert-butyl 4-[4-acetyloxybutyl(2-hydroxyethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethylamino)piperidine-1-carboxylate;2,6-dibromopyridine;4-[2-hydroxyethyl(piperidin-4-yl)amino]butyl acetate;4-[2-hydroxyethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane;hydrochloride?

4-bromobutyl acetate;4-[[1-(6-bromo-2-pyridinyl)piperidin-4-yl]-(2-hydroxyethyl)amino]butan-1-ol;tert-butyl 4-[4-acetyloxybutyl(2-hydroxyethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethylamino)piperidine-1-carboxylate;2,6-dibromopyridine;4-[2-hydroxyethyl(piperidin-4-yl)amino]butyl acetate;4-[2-hydroxyethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane;hydrochloride has a molecular weight of 2495.88 g/mol, XLogP of 19.47, 41 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobutyl acetate;4-[[1-(6-bromo-2-pyridinyl)piperidin-4-yl]-(2-hydroxyethyl)amino]butan-1-ol;tert-butyl 4-[4-acetyloxybutyl(2-hydroxyethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethylamino)piperidine-1-carboxylate;2,6-dibromopyridine;4-[2-hydroxyethyl(piperidin-4-yl)amino]butyl acetate;4-[2-hydroxyethyl-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]butan-1-ol;4,4,5,5-tetramethyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane;hydrochloride is sourced from PubChem (CID 159881024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).