4-bromo-2-methylbenzonitrile;(4-bromo-2-methylphenyl)methanamine;tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloropyrimidine;ethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride

C83H117B3Br3Cl4N9O12 — CID 157144227

About 4-bromo-2-methylbenzonitrile;(4-bromo-2-methylphenyl)methanamine;tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloropyrimidine;ethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride

4-bromo-2-methylbenzonitrile;(4-bromo-2-methylphenyl)methanamine;tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloropyrimidine;ethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride (PubChem CID 157144227) has the molecular formula C83H117B3Br3Cl4N9O12 and a molecular weight of 1846.86 g/mol. Its IUPAC name is 4-bromo-2-methylbenzonitrile;(4-bromo-2-methylphenyl)methanamine;tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloropyrimidine;ethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride.

Molecular Properties

• Compound Name: 4-bromo-2-methylbenzonitrile;(4-bromo-2-methylphenyl)methanamine;tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloropyrimidine;ethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride
• PubChem CID: 157144227
• Molecular Formula: C83H117B3Br3Cl4N9O12
• Molecular Weight: 1846.86 g/mol
• Exact Mass: 1841.54
• IUPAC Name: 4-bromo-2-methylbenzonitrile;(4-bromo-2-methylphenyl)methanamine;tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloropyrimidine;ethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride
• SMILES: CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(Br)ccc1C#N.Cc1cc(Br)ccc1CN.Cc1cc(Br)ccc1CNC(=O)OC(C)(C)C.Cl.Clc1ccnc(Cl)n1
• InChI: InChI=1S/C19H30BNO4.C17H20ClN3O2.C13H18BrNO2.C12H24B2O4.C8H10BrN.C8H6BrN.C4H2Cl2N2.C2H6.ClH/c1-13-11-15(20-24-18(5,6)19(7,8)25-20)10-9-14(13)12-21-16(22)23-17(2,3)4;1-11-9-12(14-7-8-19-15(18)21-14)5-6-13(11)10-20-16(22)23-17(2,3)4;1-9-7-11(14)6-5-10(9)8-15-12(16)17-13(2,3)4;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*1-6-4-8(9)3-2-7(6)5-10;5-3-1-2-7-4(6)8-3;1-2;/h9-11H,12H2,1-8H3,(H,21,22);5-9H,10H2,1-4H3,(H,20,22);5-7H,8H2,1-4H3,(H,15,16);1-8H3;2-4H,5,10H2,1H3;2-4H,1H3;1-2H;1-2H3;1H
• InChIKey: GETDMUUTANIGHQ-UHFFFAOYSA-N
• XLogP: 21.56
• TPSA: 271.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1846.86
LogP ≤ 5	21.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylbenzonitrile;(4-bromo-2-methylphenyl)methanamine;tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloropyrimidine;ethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride?

The IUPAC name of 4-bromo-2-methylbenzonitrile;(4-bromo-2-methylphenyl)methanamine;tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloropyrimidine;ethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride (CID 157144227) is 4-bromo-2-methylbenzonitrile;(4-bromo-2-methylphenyl)methanamine;tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloropyrimidine;ethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride.

What is the SMILES notation for 4-bromo-2-methylbenzonitrile;(4-bromo-2-methylphenyl)methanamine;tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloropyrimidine;ethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride?

The canonical SMILES for 4-bromo-2-methylbenzonitrile;(4-bromo-2-methylphenyl)methanamine;tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloropyrimidine;ethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride is CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(Br)ccc1C#N.Cc1cc(Br)ccc1CN.Cc1cc(Br)ccc1CNC(=O)OC(C)(C)C.Cl.Clc1ccnc(Cl)n1.

What is the InChIKey of 4-bromo-2-methylbenzonitrile;(4-bromo-2-methylphenyl)methanamine;tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloropyrimidine;ethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride?

The InChIKey is GETDMUUTANIGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO4.C17H20ClN3O2.C13H18BrNO2.C12H24B2O4.C8H10BrN.C8H6BrN.C4H2Cl2N2.C2H6.ClH/c1-13-11-15(20-24-18(5,6)19(7,8)25-20)10-9-14(13)12-21-16(22)23-17(2,3)4;1-11-9-12(14-7-8-19-15(18)21-14)5-6-13(11)10-20-16(22)23-17(2,3)4;1-9-7-11(14)6-5-10(9)8-15-12(16)17-13(2,3)4;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*1-6-4-8(9)3-2-7(6)5-10;5-3-1-2-7-4(6)8-3;1-2;/h9-11H,12H2,1-8H3,(H,21,22);5-9H,10H2,1-4H3,(H,20,22);5-7H,8H2,1-4H3,(H,15,16);1-8H3;2-4H,5,10H2,1H3;2-4H,1H3;1-2H;1-2H3;1H.

What are the key properties of 4-bromo-2-methylbenzonitrile;(4-bromo-2-methylphenyl)methanamine;tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloropyrimidine;ethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride?

4-bromo-2-methylbenzonitrile;(4-bromo-2-methylphenyl)methanamine;tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloropyrimidine;ethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride has a molecular weight of 1846.86 g/mol, XLogP of 21.56, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-methylbenzonitrile;(4-bromo-2-methylphenyl)methanamine;tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloropyrimidine;ethane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride is sourced from PubChem (CID 157144227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).