4-bromoaniline;5-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chlorobenzaldehyde;6-[(4-chlorophenyl)methylamino]pyridine-3-carbaldehyde

C88H80Br4Cl5N13O8 — CID 162107651

About 4-bromoaniline;5-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chlorobenzaldehyde;6-[(4-chlorophenyl)methylamino]pyridine-3-carbaldehyde

4-bromoaniline;5-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chlorobenzaldehyde;6-[(4-chlorophenyl)methylamino]pyridine-3-carbaldehyde (PubChem CID 162107651) has the molecular formula C88H80Br4Cl5N13O8 and a molecular weight of 1944.57 g/mol. Its IUPAC name is 4-bromoaniline;5-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chlorobenzaldehyde;6-[(4-chlorophenyl)methylamino]pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 4-bromoaniline;5-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chlorobenzaldehyde;6-[(4-chlorophenyl)methylamino]pyridine-3-carbaldehyde
• PubChem CID: 162107651
• Molecular Formula: C88H80Br4Cl5N13O8
• Molecular Weight: 1944.57 g/mol
• Exact Mass: 1937.14
• IUPAC Name: 4-bromoaniline;5-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chlorobenzaldehyde;6-[(4-chlorophenyl)methylamino]pyridine-3-carbaldehyde
• SMILES: Brc1cnc2[nH]ccc2c1.CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2c[nH]c3ncc(Br)cc23)cn1.CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C=O)cn1.Clc1ccc(CNc2ccc(Br)cn2)cc1.Nc1ccc(Br)cc1.O=Cc1ccc(Cl)cc1.O=Cc1ccc(NCc2ccc(Cl)cc2)nc1
• InChI: InChI=1S/C25H24BrClN4O3.C18H19ClN2O3.C13H11ClN2O.C12H10BrClN2.C7H5BrN2.C7H5ClO.C6H6BrN/c1-25(2,3)34-24(33)31(14-15-4-7-18(27)8-5-15)21-9-6-16(11-28-21)22(32)20-13-30-23-19(20)10-17(26)12-29-23;1-18(2,3)24-17(23)21(11-13-4-7-15(19)8-5-13)16-9-6-14(12-22)10-20-16;14-12-4-1-10(2-5-12)7-15-13-6-3-11(9-17)8-16-13;13-10-3-6-12(16-8-10)15-7-9-1-4-11(14)5-2-9;8-6-3-5-1-2-9-7(5)10-4-6;8-7-3-1-6(5-9)2-4-7;7-5-1-3-6(8)4-2-5/h4-13,22,32H,14H2,1-3H3,(H,29,30);4-10,12H,11H2,1-3H3;1-6,8-9H,7H2,(H,15,16);1-6,8H,7H2,(H,15,16);1-4H,(H,9,10);1-5H;1-4H,8H2
• InChIKey: ZFSKLCLQMCOYEP-UHFFFAOYSA-N
• XLogP: 24.66
• TPSA: 289.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1944.57
LogP ≤ 5	24.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;5-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chlorobenzaldehyde;6-[(4-chlorophenyl)methylamino]pyridine-3-carbaldehyde?

The IUPAC name of 4-bromoaniline;5-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chlorobenzaldehyde;6-[(4-chlorophenyl)methylamino]pyridine-3-carbaldehyde (CID 162107651) is 4-bromoaniline;5-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chlorobenzaldehyde;6-[(4-chlorophenyl)methylamino]pyridine-3-carbaldehyde.

What is the SMILES notation for 4-bromoaniline;5-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chlorobenzaldehyde;6-[(4-chlorophenyl)methylamino]pyridine-3-carbaldehyde?

The canonical SMILES for 4-bromoaniline;5-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chlorobenzaldehyde;6-[(4-chlorophenyl)methylamino]pyridine-3-carbaldehyde is Brc1cnc2[nH]ccc2c1.CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2c[nH]c3ncc(Br)cc23)cn1.CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C=O)cn1.Clc1ccc(CNc2ccc(Br)cn2)cc1.Nc1ccc(Br)cc1.O=Cc1ccc(Cl)cc1.O=Cc1ccc(NCc2ccc(Cl)cc2)nc1.

What is the InChIKey of 4-bromoaniline;5-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chlorobenzaldehyde;6-[(4-chlorophenyl)methylamino]pyridine-3-carbaldehyde?

The InChIKey is ZFSKLCLQMCOYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN4O3.C18H19ClN2O3.C13H11ClN2O.C12H10BrClN2.C7H5BrN2.C7H5ClO.C6H6BrN/c1-25(2,3)34-24(33)31(14-15-4-7-18(27)8-5-15)21-9-6-16(11-28-21)22(32)20-13-30-23-19(20)10-17(26)12-29-23;1-18(2,3)24-17(23)21(11-13-4-7-15(19)8-5-13)16-9-6-14(12-22)10-20-16;14-12-4-1-10(2-5-12)7-15-13-6-3-11(9-17)8-16-13;13-10-3-6-12(16-8-10)15-7-9-1-4-11(14)5-2-9;8-6-3-5-1-2-9-7(5)10-4-6;8-7-3-1-6(5-9)2-4-7;7-5-1-3-6(8)4-2-5/h4-13,22,32H,14H2,1-3H3,(H,29,30);4-10,12H,11H2,1-3H3;1-6,8-9H,7H2,(H,15,16);1-6,8H,7H2,(H,15,16);1-4H,(H,9,10);1-5H;1-4H,8H2.

What are the key properties of 4-bromoaniline;5-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chlorobenzaldehyde;6-[(4-chlorophenyl)methylamino]pyridine-3-carbaldehyde?

4-bromoaniline;5-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chlorobenzaldehyde;6-[(4-chlorophenyl)methylamino]pyridine-3-carbaldehyde has a molecular weight of 1944.57 g/mol, XLogP of 24.66, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromoaniline;5-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;5-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate;tert-butyl N-[(4-chlorophenyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chlorobenzaldehyde;6-[(4-chlorophenyl)methylamino]pyridine-3-carbaldehyde is sourced from PubChem (CID 162107651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).