3-bromoaniline;1-(3-bromophenyl)-3,3-dimethylpyrrolidine;1-(3-bromophenyl)-3,3-dimethylpyrrolidine-2,5-dione;2-bromo-5H-pyrrolo[2,3-b]pyrazine;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodo-5H-pyrrolo[2,3-b]pyrazine;[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine;3,3-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine

C117H144BBr4I2N19O4Si — CID 159305157

About 3-bromoaniline;1-(3-bromophenyl)-3,3-dimethylpyrrolidine;1-(3-bromophenyl)-3,3-dimethylpyrrolidine-2,5-dione;2-bromo-5H-pyrrolo[2,3-b]pyrazine;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodo-5H-pyrrolo[2,3-b]pyrazine;[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine;3,3-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine

3-bromoaniline;1-(3-bromophenyl)-3,3-dimethylpyrrolidine;1-(3-bromophenyl)-3,3-dimethylpyrrolidine-2,5-dione;2-bromo-5H-pyrrolo[2,3-b]pyrazine;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodo-5H-pyrrolo[2,3-b]pyrazine;[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine;3,3-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine (PubChem CID 159305157) has the molecular formula C117H144BBr4I2N19O4Si and a molecular weight of 2492.89 g/mol. Its IUPAC name is 3-bromoaniline;1-(3-bromophenyl)-3,3-dimethylpyrrolidine;1-(3-bromophenyl)-3,3-dimethylpyrrolidine-2,5-dione;2-bromo-5H-pyrrolo[2,3-b]pyrazine;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodo-5H-pyrrolo[2,3-b]pyrazine;[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine;3,3-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine.

Molecular Properties

• Compound Name: 3-bromoaniline;1-(3-bromophenyl)-3,3-dimethylpyrrolidine;1-(3-bromophenyl)-3,3-dimethylpyrrolidine-2,5-dione;2-bromo-5H-pyrrolo[2,3-b]pyrazine;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodo-5H-pyrrolo[2,3-b]pyrazine;[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine;3,3-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
• PubChem CID: 159305157
• Molecular Formula: C117H144BBr4I2N19O4Si
• Molecular Weight: 2492.89 g/mol
• Exact Mass: 2487.63
• IUPAC Name: 3-bromoaniline;1-(3-bromophenyl)-3,3-dimethylpyrrolidine;1-(3-bromophenyl)-3,3-dimethylpyrrolidine-2,5-dione;2-bromo-5H-pyrrolo[2,3-b]pyrazine;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodo-5H-pyrrolo[2,3-b]pyrazine;[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine;3,3-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
• SMILES: Brc1cnc2[nH]ccc2n1.CC(C)[Si](C(C)C)(C(C)C)n1cc(I)c2nc(-c3cccc(N4CCC(C)(C)C4)c3)cnc21.CC1(C)CC(=O)N(c2cccc(Br)c2)C1=O.CC1(C)CCN(c2cccc(-c3cnc4[nH]cc(I)c4n3)c2)C1.CC1(C)CCN(c2cccc(-c3cnc4[nH]ccc4n3)c2)C1.CC1(C)CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1.CC1(C)CCN(c2cccc(Br)c2)C1.Nc1cccc(Br)c1
• InChI: InChI=1S/C27H39IN4Si.C18H28BNO2.C18H19IN4.C18H20N4.C12H12BrNO2.C12H16BrN.C6H4BrN3.C6H6BrN/c1-18(2)33(19(3)4,20(5)6)32-16-23(28)25-26(32)29-15-24(30-25)21-10-9-11-22(14-21)31-13-12-27(7,8)17-31;1-16(2)10-11-20(13-16)15-9-7-8-14(12-15)19-21-17(3,4)18(5,6)22-19;1-18(2)6-7-23(11-18)13-5-3-4-12(8-13)15-10-21-17-16(22-15)14(19)9-20-17;1-18(2)7-9-22(12-18)14-5-3-4-13(10-14)16-11-20-17-15(21-16)6-8-19-17;1-12(2)7-10(15)14(11(12)16)9-5-3-4-8(13)6-9;1-12(2)6-7-14(9-12)11-5-3-4-10(13)8-11;7-5-3-9-6-4(10-5)1-2-8-6;7-5-2-1-3-6(8)4-5/h9-11,14-16,18-20H,12-13,17H2,1-8H3;7-9,12H,10-11,13H2,1-6H3;3-5,8-10H,6-7,11H2,1-2H3,(H,20,21);3-6,8,10-11H,7,9,12H2,1-2H3,(H,19,20);3-6H,7H2,1-2H3;3-5,8H,6-7,9H2,1-2H3;1-3H,(H,8,9);1-4H,8H2
• InChIKey: LBVDKMNEZZMGJU-UHFFFAOYSA-N
• XLogP: 29.69
• TPSA: 253.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2492.89
LogP ≤ 5	29.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromoaniline;1-(3-bromophenyl)-3,3-dimethylpyrrolidine;1-(3-bromophenyl)-3,3-dimethylpyrrolidine-2,5-dione;2-bromo-5H-pyrrolo[2,3-b]pyrazine;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodo-5H-pyrrolo[2,3-b]pyrazine;[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine;3,3-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?

The IUPAC name of 3-bromoaniline;1-(3-bromophenyl)-3,3-dimethylpyrrolidine;1-(3-bromophenyl)-3,3-dimethylpyrrolidine-2,5-dione;2-bromo-5H-pyrrolo[2,3-b]pyrazine;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodo-5H-pyrrolo[2,3-b]pyrazine;[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine;3,3-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine (CID 159305157) is 3-bromoaniline;1-(3-bromophenyl)-3,3-dimethylpyrrolidine;1-(3-bromophenyl)-3,3-dimethylpyrrolidine-2,5-dione;2-bromo-5H-pyrrolo[2,3-b]pyrazine;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodo-5H-pyrrolo[2,3-b]pyrazine;[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine;3,3-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine.

What is the SMILES notation for 3-bromoaniline;1-(3-bromophenyl)-3,3-dimethylpyrrolidine;1-(3-bromophenyl)-3,3-dimethylpyrrolidine-2,5-dione;2-bromo-5H-pyrrolo[2,3-b]pyrazine;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodo-5H-pyrrolo[2,3-b]pyrazine;[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine;3,3-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?

The canonical SMILES for 3-bromoaniline;1-(3-bromophenyl)-3,3-dimethylpyrrolidine;1-(3-bromophenyl)-3,3-dimethylpyrrolidine-2,5-dione;2-bromo-5H-pyrrolo[2,3-b]pyrazine;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodo-5H-pyrrolo[2,3-b]pyrazine;[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine;3,3-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine is Brc1cnc2[nH]ccc2n1.CC(C)[Si](C(C)C)(C(C)C)n1cc(I)c2nc(-c3cccc(N4CCC(C)(C)C4)c3)cnc21.CC1(C)CC(=O)N(c2cccc(Br)c2)C1=O.CC1(C)CCN(c2cccc(-c3cnc4[nH]cc(I)c4n3)c2)C1.CC1(C)CCN(c2cccc(-c3cnc4[nH]ccc4n3)c2)C1.CC1(C)CCN(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1.CC1(C)CCN(c2cccc(Br)c2)C1.Nc1cccc(Br)c1.

What is the InChIKey of 3-bromoaniline;1-(3-bromophenyl)-3,3-dimethylpyrrolidine;1-(3-bromophenyl)-3,3-dimethylpyrrolidine-2,5-dione;2-bromo-5H-pyrrolo[2,3-b]pyrazine;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodo-5H-pyrrolo[2,3-b]pyrazine;[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine;3,3-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?

The InChIKey is LBVDKMNEZZMGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39IN4Si.C18H28BNO2.C18H19IN4.C18H20N4.C12H12BrNO2.C12H16BrN.C6H4BrN3.C6H6BrN/c1-18(2)33(19(3)4,20(5)6)32-16-23(28)25-26(32)29-15-24(30-25)21-10-9-11-22(14-21)31-13-12-27(7,8)17-31;1-16(2)10-11-20(13-16)15-9-7-8-14(12-15)19-21-17(3,4)18(5,6)22-19;1-18(2)6-7-23(11-18)13-5-3-4-12(8-13)15-10-21-17-16(22-15)14(19)9-20-17;1-18(2)7-9-22(12-18)14-5-3-4-13(10-14)16-11-20-17-15(21-16)6-8-19-17;1-12(2)7-10(15)14(11(12)16)9-5-3-4-8(13)6-9;1-12(2)6-7-14(9-12)11-5-3-4-10(13)8-11;7-5-3-9-6-4(10-5)1-2-8-6;7-5-2-1-3-6(8)4-5/h9-11,14-16,18-20H,12-13,17H2,1-8H3;7-9,12H,10-11,13H2,1-6H3;3-5,8-10H,6-7,11H2,1-2H3,(H,20,21);3-6,8,10-11H,7,9,12H2,1-2H3,(H,19,20);3-6H,7H2,1-2H3;3-5,8H,6-7,9H2,1-2H3;1-3H,(H,8,9);1-4H,8H2.

What are the key properties of 3-bromoaniline;1-(3-bromophenyl)-3,3-dimethylpyrrolidine;1-(3-bromophenyl)-3,3-dimethylpyrrolidine-2,5-dione;2-bromo-5H-pyrrolo[2,3-b]pyrazine;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodo-5H-pyrrolo[2,3-b]pyrazine;[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine;3,3-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine?

3-bromoaniline;1-(3-bromophenyl)-3,3-dimethylpyrrolidine;1-(3-bromophenyl)-3,3-dimethylpyrrolidine-2,5-dione;2-bromo-5H-pyrrolo[2,3-b]pyrazine;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodo-5H-pyrrolo[2,3-b]pyrazine;[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine;3,3-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine has a molecular weight of 2492.89 g/mol, XLogP of 29.69, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromoaniline;1-(3-bromophenyl)-3,3-dimethylpyrrolidine;1-(3-bromophenyl)-3,3-dimethylpyrrolidine-2,5-dione;2-bromo-5H-pyrrolo[2,3-b]pyrazine;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodo-5H-pyrrolo[2,3-b]pyrazine;[2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-7-iodopyrrolo[2,3-b]pyrazin-5-yl]-tri(propan-2-yl)silane;2-[3-(3,3-dimethylpyrrolidin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine;3,3-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine is sourced from PubChem (CID 159305157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).