(3-acetamidophenyl)boronic acid;(2R)-2-aminobutan-1-ol;(4-bromophenyl)methanamine;(2R)-2-[[6-[(4-bromophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;N-[(4-bromophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine;N-[(4-bromophenyl)methyl]-2-chloro-7H-purin-6-amine;2,6-dichloro-7H-purine;N-[3-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]phenyl]acetamide;2-iodopropane

C100H120BBr4Cl4IN30O7 — CID 159795535

About (3-acetamidophenyl)boronic acid;(2R)-2-aminobutan-1-ol;(4-bromophenyl)methanamine;(2R)-2-[[6-[(4-bromophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;N-[(4-bromophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine;N-[(4-bromophenyl)methyl]-2-chloro-7H-purin-6-amine;2,6-dichloro-7H-purine;N-[3-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]phenyl]acetamide;2-iodopropane

(3-acetamidophenyl)boronic acid;(2R)-2-aminobutan-1-ol;(4-bromophenyl)methanamine;(2R)-2-[[6-[(4-bromophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;N-[(4-bromophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine;N-[(4-bromophenyl)methyl]-2-chloro-7H-purin-6-amine;2,6-dichloro-7H-purine;N-[3-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]phenyl]acetamide;2-iodopropane (PubChem CID 159795535) has the molecular formula C100H120BBr4Cl4IN30O7 and a molecular weight of 2453.41 g/mol. Its IUPAC name is (3-acetamidophenyl)boronic acid;(2R)-2-aminobutan-1-ol;(4-bromophenyl)methanamine;(2R)-2-[[6-[(4-bromophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;N-[(4-bromophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine;N-[(4-bromophenyl)methyl]-2-chloro-7H-purin-6-amine;2,6-dichloro-7H-purine;N-[3-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]phenyl]acetamide;2-iodopropane.

Molecular Properties

• Compound Name: (3-acetamidophenyl)boronic acid;(2R)-2-aminobutan-1-ol;(4-bromophenyl)methanamine;(2R)-2-[[6-[(4-bromophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;N-[(4-bromophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine;N-[(4-bromophenyl)methyl]-2-chloro-7H-purin-6-amine;2,6-dichloro-7H-purine;N-[3-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]phenyl]acetamide;2-iodopropane
• PubChem CID: 159795535
• Molecular Formula: C100H120BBr4Cl4IN30O7
• Molecular Weight: 2453.41 g/mol
• Exact Mass: 2446.46
• IUPAC Name: (3-acetamidophenyl)boronic acid;(2R)-2-aminobutan-1-ol;(4-bromophenyl)methanamine;(2R)-2-[[6-[(4-bromophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;N-[(4-bromophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine;N-[(4-bromophenyl)methyl]-2-chloro-7H-purin-6-amine;2,6-dichloro-7H-purine;N-[3-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]phenyl]acetamide;2-iodopropane
• SMILES: CC(=O)Nc1cccc(B(O)O)c1.CC(C)I.CC(C)n1cnc2c(NCc3ccc(Br)cc3)nc(Cl)nc21.CC[C@@H](N)CO.CC[C@H](CO)Nc1nc(NCc2ccc(-c3cccc(NC(C)=O)c3)cc2)c2ncn(C(C)C)c2n1.CC[C@H](CO)Nc1nc(NCc2ccc(Br)cc2)c2ncn(C(C)C)c2n1.Clc1nc(Cl)c2[nH]cnc2n1.Clc1nc(NCc2ccc(Br)cc2)c2[nH]cnc2n1.NCc1ccc(Br)cc1
• InChI: InChI=1S/C27H33N7O2.C19H25BrN6O.C15H15BrClN5.C12H9BrClN5.C8H10BNO3.C7H8BrN.C5H2Cl2N4.C4H11NO.C3H7I/c1-5-22(15-35)31-27-32-25(24-26(33-27)34(16-29-24)17(2)3)28-14-19-9-11-20(12-10-19)21-7-6-8-23(13-21)30-18(4)36;1-4-15(10-27)23-19-24-17(21-9-13-5-7-14(20)8-6-13)16-18(25-19)26(11-22-16)12(2)3;1-9(2)22-8-19-12-13(20-15(17)21-14(12)22)18-7-10-3-5-11(16)6-4-10;13-8-3-1-7(2-4-8)5-15-10-9-11(17-6-16-9)19-12(14)18-10;1-6(11)10-8-4-2-3-7(5-8)9(12)13;8-7-3-1-6(5-9)2-4-7;6-3-2-4(9-1-8-2)11-5(7)10-3;1-2-4(5)3-6;1-3(2)4/h6-13,16-17,22,35H,5,14-15H2,1-4H3,(H,30,36)(H2,28,31,32,33);5-8,11-12,15,27H,4,9-10H2,1-3H3,(H2,21,23,24,25);3-6,8-9H,7H2,1-2H3,(H,18,20,21);1-4,6H,5H2,(H2,15,16,17,18,19);2-5,12-13H,1H3,(H,10,11);1-4H,5,9H2;1H,(H,8,9,10,11);4,6H,2-3,5H2,1H3;3H,1-2H3/t22-;15-;;;;;;4-;/m11.....1./s1
• InChIKey: NJCVLJPTOUXACA-PKXGKBBKSA-N
• XLogP: 21.05
• TPSA: 523.29 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2453.41
LogP ≤ 5	21.05
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl)boronic acid;(2R)-2-aminobutan-1-ol;(4-bromophenyl)methanamine;(2R)-2-[[6-[(4-bromophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;N-[(4-bromophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine;N-[(4-bromophenyl)methyl]-2-chloro-7H-purin-6-amine;2,6-dichloro-7H-purine;N-[3-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]phenyl]acetamide;2-iodopropane?

The IUPAC name of (3-acetamidophenyl)boronic acid;(2R)-2-aminobutan-1-ol;(4-bromophenyl)methanamine;(2R)-2-[[6-[(4-bromophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;N-[(4-bromophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine;N-[(4-bromophenyl)methyl]-2-chloro-7H-purin-6-amine;2,6-dichloro-7H-purine;N-[3-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]phenyl]acetamide;2-iodopropane (CID 159795535) is (3-acetamidophenyl)boronic acid;(2R)-2-aminobutan-1-ol;(4-bromophenyl)methanamine;(2R)-2-[[6-[(4-bromophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;N-[(4-bromophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine;N-[(4-bromophenyl)methyl]-2-chloro-7H-purin-6-amine;2,6-dichloro-7H-purine;N-[3-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]phenyl]acetamide;2-iodopropane.

What is the SMILES notation for (3-acetamidophenyl)boronic acid;(2R)-2-aminobutan-1-ol;(4-bromophenyl)methanamine;(2R)-2-[[6-[(4-bromophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;N-[(4-bromophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine;N-[(4-bromophenyl)methyl]-2-chloro-7H-purin-6-amine;2,6-dichloro-7H-purine;N-[3-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]phenyl]acetamide;2-iodopropane?

The canonical SMILES for (3-acetamidophenyl)boronic acid;(2R)-2-aminobutan-1-ol;(4-bromophenyl)methanamine;(2R)-2-[[6-[(4-bromophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;N-[(4-bromophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine;N-[(4-bromophenyl)methyl]-2-chloro-7H-purin-6-amine;2,6-dichloro-7H-purine;N-[3-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]phenyl]acetamide;2-iodopropane is CC(=O)Nc1cccc(B(O)O)c1.CC(C)I.CC(C)n1cnc2c(NCc3ccc(Br)cc3)nc(Cl)nc21.CC[C@@H](N)CO.CC[C@H](CO)Nc1nc(NCc2ccc(-c3cccc(NC(C)=O)c3)cc2)c2ncn(C(C)C)c2n1.CC[C@H](CO)Nc1nc(NCc2ccc(Br)cc2)c2ncn(C(C)C)c2n1.Clc1nc(Cl)c2[nH]cnc2n1.Clc1nc(NCc2ccc(Br)cc2)c2[nH]cnc2n1.NCc1ccc(Br)cc1.

What is the InChIKey of (3-acetamidophenyl)boronic acid;(2R)-2-aminobutan-1-ol;(4-bromophenyl)methanamine;(2R)-2-[[6-[(4-bromophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;N-[(4-bromophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine;N-[(4-bromophenyl)methyl]-2-chloro-7H-purin-6-amine;2,6-dichloro-7H-purine;N-[3-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]phenyl]acetamide;2-iodopropane?

The InChIKey is NJCVLJPTOUXACA-PKXGKBBKSA-N. The full InChI is InChI=1S/C27H33N7O2.C19H25BrN6O.C15H15BrClN5.C12H9BrClN5.C8H10BNO3.C7H8BrN.C5H2Cl2N4.C4H11NO.C3H7I/c1-5-22(15-35)31-27-32-25(24-26(33-27)34(16-29-24)17(2)3)28-14-19-9-11-20(12-10-19)21-7-6-8-23(13-21)30-18(4)36;1-4-15(10-27)23-19-24-17(21-9-13-5-7-14(20)8-6-13)16-18(25-19)26(11-22-16)12(2)3;1-9(2)22-8-19-12-13(20-15(17)21-14(12)22)18-7-10-3-5-11(16)6-4-10;13-8-3-1-7(2-4-8)5-15-10-9-11(17-6-16-9)19-12(14)18-10;1-6(11)10-8-4-2-3-7(5-8)9(12)13;8-7-3-1-6(5-9)2-4-7;6-3-2-4(9-1-8-2)11-5(7)10-3;1-2-4(5)3-6;1-3(2)4/h6-13,16-17,22,35H,5,14-15H2,1-4H3,(H,30,36)(H2,28,31,32,33);5-8,11-12,15,27H,4,9-10H2,1-3H3,(H2,21,23,24,25);3-6,8-9H,7H2,1-2H3,(H,18,20,21);1-4,6H,5H2,(H2,15,16,17,18,19);2-5,12-13H,1H3,(H,10,11);1-4H,5,9H2;1H,(H,8,9,10,11);4,6H,2-3,5H2,1H3;3H,1-2H3/t22-;15-;;;;;;4-;/m11.....1./s1.

What are the key properties of (3-acetamidophenyl)boronic acid;(2R)-2-aminobutan-1-ol;(4-bromophenyl)methanamine;(2R)-2-[[6-[(4-bromophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;N-[(4-bromophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine;N-[(4-bromophenyl)methyl]-2-chloro-7H-purin-6-amine;2,6-dichloro-7H-purine;N-[3-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]phenyl]acetamide;2-iodopropane?

(3-acetamidophenyl)boronic acid;(2R)-2-aminobutan-1-ol;(4-bromophenyl)methanamine;(2R)-2-[[6-[(4-bromophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;N-[(4-bromophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine;N-[(4-bromophenyl)methyl]-2-chloro-7H-purin-6-amine;2,6-dichloro-7H-purine;N-[3-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]phenyl]acetamide;2-iodopropane has a molecular weight of 2453.41 g/mol, XLogP of 21.05, 30 rotatable bonds, 17 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3-acetamidophenyl)boronic acid;(2R)-2-aminobutan-1-ol;(4-bromophenyl)methanamine;(2R)-2-[[6-[(4-bromophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;N-[(4-bromophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine;N-[(4-bromophenyl)methyl]-2-chloro-7H-purin-6-amine;2,6-dichloro-7H-purine;N-[3-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]phenyl]acetamide;2-iodopropane is sourced from PubChem (CID 159795535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).