(4-amino-3-methylphenyl)boronic acid;[4-(benzhydrylideneamino)-3-methylphenyl]boronic acid;4-bromo-2-methylaniline;N-(4-bromo-2-methylphenyl)-1,1-diphenylmethanimine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C67H72B3Br2N5O6 — CID 160762362

IUPAC(4-amino-3-methylphenyl)boronic acid;[4-(benzhydrylideneamino)-3-methylphenyl]boronic acid;4-bromo-2-methylaniline;N-(4-bromo-2-methylphenyl)-1,1-diphenylmethanimine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCc1cc(B(O)O)ccc1N.Cc1cc(B(O)O)ccc1N=C(c1ccccc1)c1ccccc1.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1N.Cc1cc(Br)ccc1N.Cc1cc(Br)ccc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18BNO2.C20H16BrN.C13H20BNO2.C7H10BNO2.C7H8BrN/c1-15-14-18(21(23)24)12-13-19(15)22-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-15-14-18(21)12-13-19(15)22-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-9-8-10(6-7-11(9)15)14-16-12(2,3)13(4,5)17-14;1-5-4-6(8(10)11)2-3-7(5)9;1-5-4-6(8)2-3-7(5)9/h2-14,23-24H,1H3;2-14H,1H3;6-8H,15H2,1-5H3;2-4,10-11H,9H2,1H3;2-4H,9H2,1H3
InChIKeyRYFQWZRKSOHBMP-UHFFFAOYSA-N
MW1235.59 g/mol
LogP12.24
Rot. Bonds9

About (4-amino-3-methylphenyl)boronic acid;[4-(benzhydrylideneamino)-3-methylphenyl]boronic acid;4-bromo-2-methylaniline;N-(4-bromo-2-methylphenyl)-1,1-diphenylmethanimine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

(4-amino-3-methylphenyl)boronic acid;[4-(benzhydrylideneamino)-3-methylphenyl]boronic acid;4-bromo-2-methylaniline;N-(4-bromo-2-methylphenyl)-1,1-diphenylmethanimine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 160762362) has the molecular formula C67H72B3Br2N5O6 and a molecular weight of 1235.59 g/mol. Its IUPAC name is (4-amino-3-methylphenyl)boronic acid;[4-(benzhydrylideneamino)-3-methylphenyl]boronic acid;4-bromo-2-methylaniline;N-(4-bromo-2-methylphenyl)-1,1-diphenylmethanimine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name(4-amino-3-methylphenyl)boronic acid;[4-(benzhydrylideneamino)-3-methylphenyl]boronic acid;4-bromo-2-methylaniline;N-(4-bromo-2-methylphenyl)-1,1-diphenylmethanimine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID160762362
Molecular FormulaC67H72B3Br2N5O6
Molecular Weight1235.59 g/mol
Exact Mass1233.41
IUPAC Name(4-amino-3-methylphenyl)boronic acid;[4-(benzhydrylideneamino)-3-methylphenyl]boronic acid;4-bromo-2-methylaniline;N-(4-bromo-2-methylphenyl)-1,1-diphenylmethanimine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCc1cc(B(O)O)ccc1N.Cc1cc(B(O)O)ccc1N=C(c1ccccc1)c1ccccc1.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1N.Cc1cc(Br)ccc1N.Cc1cc(Br)ccc1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18BNO2.C20H16BrN.C13H20BNO2.C7H10BNO2.C7H8BrN/c1-15-14-18(21(23)24)12-13-19(15)22-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-15-14-18(21)12-13-19(15)22-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-9-8-10(6-7-11(9)15)14-16-12(2,3)13(4,5)17-14;1-5-4-6(8(10)11)2-3-7(5)9;1-5-4-6(8)2-3-7(5)9/h2-14,23-24H,1H3;2-14H,1H3;6-8H,15H2,1-5H3;2-4,10-11H,9H2,1H3;2-4H,9H2,1H3
InChIKeyRYFQWZRKSOHBMP-UHFFFAOYSA-N
XLogP12.24
TPSA202.16 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001235.59
LogP ≤ 512.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4-amino-3-methylphenyl)boronic acid;[4-(benzhydrylideneamino)-3-methylphenyl]boronic acid;4-bromo-2-methylaniline;N-(4-bromo-2-methylphenyl)-1,1-diphenylmethanimine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

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Related Compounds

4-bromo-2-methylaniline;2-bromo-1,3-thiazole;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;2-methyl-4-(1,3-thiazol-2-yl)aniline
CID 158657984
2-(5-bromo-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973228
[3-[2-(methylamino)-2-oxoethyl]phenyl]boronic acid;N-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 162169495
2-[9,10-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-dihydroanthracen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58142461
5-bromo-1,10-phenanthroline;(4-bromophenyl)boronic acid;5-(4-bromophenyl)-1,10-phenanthroline;5-[4-[4-[4-(1,10-phenanthrolin-5-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
CID 158126242
methyl 4-bromo-2-methoxybenzoate;methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167634515
1-(4-bromo-2-chlorophenyl)ethanol;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 159199015
2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 148593131
2-hydrazinylidene-3-(2-methylphenyl)imino-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanamide
CID 174024856
6-bromonaphthalene-2-carboxylic acid;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 160725400
2-ethenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 145214559
2-methyl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 176842902

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methylphenyl)boronic acid;[4-(benzhydrylideneamino)-3-methylphenyl]boronic acid;4-bromo-2-methylaniline;N-(4-bromo-2-methylphenyl)-1,1-diphenylmethanimine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of (4-amino-3-methylphenyl)boronic acid;[4-(benzhydrylideneamino)-3-methylphenyl]boronic acid;4-bromo-2-methylaniline;N-(4-bromo-2-methylphenyl)-1,1-diphenylmethanimine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 160762362) is (4-amino-3-methylphenyl)boronic acid;[4-(benzhydrylideneamino)-3-methylphenyl]boronic acid;4-bromo-2-methylaniline;N-(4-bromo-2-methylphenyl)-1,1-diphenylmethanimine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for (4-amino-3-methylphenyl)boronic acid;[4-(benzhydrylideneamino)-3-methylphenyl]boronic acid;4-bromo-2-methylaniline;N-(4-bromo-2-methylphenyl)-1,1-diphenylmethanimine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for (4-amino-3-methylphenyl)boronic acid;[4-(benzhydrylideneamino)-3-methylphenyl]boronic acid;4-bromo-2-methylaniline;N-(4-bromo-2-methylphenyl)-1,1-diphenylmethanimine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is Cc1cc(B(O)O)ccc1N.Cc1cc(B(O)O)ccc1N=C(c1ccccc1)c1ccccc1.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1N.Cc1cc(Br)ccc1N.Cc1cc(Br)ccc1N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-amino-3-methylphenyl)boronic acid;[4-(benzhydrylideneamino)-3-methylphenyl]boronic acid;4-bromo-2-methylaniline;N-(4-bromo-2-methylphenyl)-1,1-diphenylmethanimine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is RYFQWZRKSOHBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BNO2.C20H16BrN.C13H20BNO2.C7H10BNO2.C7H8BrN/c1-15-14-18(21(23)24)12-13-19(15)22-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-15-14-18(21)12-13-19(15)22-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-9-8-10(6-7-11(9)15)14-16-12(2,3)13(4,5)17-14;1-5-4-6(8(10)11)2-3-7(5)9;1-5-4-6(8)2-3-7(5)9/h2-14,23-24H,1H3;2-14H,1H3;6-8H,15H2,1-5H3;2-4,10-11H,9H2,1H3;2-4H,9H2,1H3.
What are the key properties of (4-amino-3-methylphenyl)boronic acid;[4-(benzhydrylideneamino)-3-methylphenyl]boronic acid;4-bromo-2-methylaniline;N-(4-bromo-2-methylphenyl)-1,1-diphenylmethanimine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
(4-amino-3-methylphenyl)boronic acid;[4-(benzhydrylideneamino)-3-methylphenyl]boronic acid;4-bromo-2-methylaniline;N-(4-bromo-2-methylphenyl)-1,1-diphenylmethanimine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1235.59 g/mol, XLogP of 12.24, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylphenyl)boronic acid;[4-(benzhydrylideneamino)-3-methylphenyl]boronic acid;4-bromo-2-methylaniline;N-(4-bromo-2-methylphenyl)-1,1-diphenylmethanimine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 160762362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).