4-bromoaniline;N-(4-bromophenyl)cyclopropanecarboxamide;cyclopropanecarbonyl chloride;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C50H75B3Br2ClN3O9 — CID 161070755

IUPAC4-bromoaniline;N-(4-bromophenyl)cyclopropanecarboxamide;cyclopropanecarbonyl chloride;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESC.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(NC(=O)C3CC3)cc2)OC1(C)C.Nc1ccc(Br)cc1.O=C(Cl)C1CC1.O=C(Nc1ccc(Br)cc1)C1CC1
InChIInChI=1S/C16H22BNO3.C12H24B2O4.C10H10BrNO.C6H6BrN.C4H5ClO.2CH4/c1-15(2)16(3,4)21-17(20-15)12-7-9-13(10-8-12)18-14(19)11-5-6-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8-3-5-9(6-4-8)12-10(13)7-1-2-7;7-5-1-3-6(8)4-2-5;5-4(6)3-1-2-3;;/h7-11H,5-6H2,1-4H3,(H,18,19);1-8H3;3-7H,1-2H2,(H,12,13);1-4H,8H2;3H,1-2H2;2*1H4
InChIKeyUEPUMURQHCAZKY-UHFFFAOYSA-N
MW1089.86 g/mol
LogP11.85
Rot. Bonds7

About 4-bromoaniline;N-(4-bromophenyl)cyclopropanecarboxamide;cyclopropanecarbonyl chloride;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-bromoaniline;N-(4-bromophenyl)cyclopropanecarboxamide;cyclopropanecarbonyl chloride;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161070755) has the molecular formula C50H75B3Br2ClN3O9 and a molecular weight of 1089.86 g/mol. Its IUPAC name is 4-bromoaniline;N-(4-bromophenyl)cyclopropanecarboxamide;cyclopropanecarbonyl chloride;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-bromoaniline;N-(4-bromophenyl)cyclopropanecarboxamide;cyclopropanecarbonyl chloride;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID161070755
Molecular FormulaC50H75B3Br2ClN3O9
Molecular Weight1089.86 g/mol
Exact Mass1087.38
IUPAC Name4-bromoaniline;N-(4-bromophenyl)cyclopropanecarboxamide;cyclopropanecarbonyl chloride;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESC.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(NC(=O)C3CC3)cc2)OC1(C)C.Nc1ccc(Br)cc1.O=C(Cl)C1CC1.O=C(Nc1ccc(Br)cc1)C1CC1
InChIInChI=1S/C16H22BNO3.C12H24B2O4.C10H10BrNO.C6H6BrN.C4H5ClO.2CH4/c1-15(2)16(3,4)21-17(20-15)12-7-9-13(10-8-12)18-14(19)11-5-6-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8-3-5-9(6-4-8)12-10(13)7-1-2-7;7-5-1-3-6(8)4-2-5;5-4(6)3-1-2-3;;/h7-11H,5-6H2,1-4H3,(H,18,19);1-8H3;3-7H,1-2H2,(H,12,13);1-4H,8H2;3H,1-2H2;2*1H4
InChIKeyUEPUMURQHCAZKY-UHFFFAOYSA-N
XLogP11.85
TPSA156.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.86
LogP ≤ 511.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-bromoaniline;N-(4-bromophenyl)cyclopropanecarboxamide;cyclopropanecarbonyl chloride;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

N-[3-(cyclopropanecarbonylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide
CID 174065660
4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 161154538
N-(4-bromophenyl)cyclohexanecarboxamide
CID 531820
N-(4-bromophenyl)-4-methoxycyclohexane-1-carboxamide
CID 112520991
N-(4-bromophenyl)-4-(cyclopropanecarbonylamino)benzamide
CID 26913884
1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;iodide
CID 158116304
4-N-(4-bromophenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144381
4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 163635299
(3R)-3-hydroxy-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 142556240
4-N-(4-bromophenyl)-1-N-(2-methylpropyl)cyclohexane-1,4-dicarboxamide
CID 109145333
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-[[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 132608953
N-(4-bromophenyl)-1-methylpyrrolidine-3-carboxamide
CID 110859688

Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;N-(4-bromophenyl)cyclopropanecarboxamide;cyclopropanecarbonyl chloride;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4-bromoaniline;N-(4-bromophenyl)cyclopropanecarboxamide;cyclopropanecarbonyl chloride;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161070755) is 4-bromoaniline;N-(4-bromophenyl)cyclopropanecarboxamide;cyclopropanecarbonyl chloride;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4-bromoaniline;N-(4-bromophenyl)cyclopropanecarboxamide;cyclopropanecarbonyl chloride;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4-bromoaniline;N-(4-bromophenyl)cyclopropanecarboxamide;cyclopropanecarbonyl chloride;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(NC(=O)C3CC3)cc2)OC1(C)C.Nc1ccc(Br)cc1.O=C(Cl)C1CC1.O=C(Nc1ccc(Br)cc1)C1CC1.
What is the InChIKey of 4-bromoaniline;N-(4-bromophenyl)cyclopropanecarboxamide;cyclopropanecarbonyl chloride;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is UEPUMURQHCAZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO3.C12H24B2O4.C10H10BrNO.C6H6BrN.C4H5ClO.2CH4/c1-15(2)16(3,4)21-17(20-15)12-7-9-13(10-8-12)18-14(19)11-5-6-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8-3-5-9(6-4-8)12-10(13)7-1-2-7;7-5-1-3-6(8)4-2-5;5-4(6)3-1-2-3;;/h7-11H,5-6H2,1-4H3,(H,18,19);1-8H3;3-7H,1-2H2,(H,12,13);1-4H,8H2;3H,1-2H2;2*1H4.
What are the key properties of 4-bromoaniline;N-(4-bromophenyl)cyclopropanecarboxamide;cyclopropanecarbonyl chloride;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
4-bromoaniline;N-(4-bromophenyl)cyclopropanecarboxamide;cyclopropanecarbonyl chloride;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1089.86 g/mol, XLogP of 11.85, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline;N-(4-bromophenyl)cyclopropanecarboxamide;cyclopropanecarbonyl chloride;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropanecarboxamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 161070755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).