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

C33H40BBr2N5O2S2 — CID 158657984

IUPAC4-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
SMILESBrc1nccs1.Cc1cc(-c2nccs2)ccc1N.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1N.Cc1cc(Br)ccc1N
InChIInChI=1S/C13H20BNO2.C10H10N2S.C7H8BrN.C3H2BrNS/c1-9-8-10(6-7-11(9)15)14-16-12(2,3)13(4,5)17-14;1-7-6-8(2-3-9(7)11)10-12-4-5-13-10;1-5-4-6(8)2-3-7(5)9;4-3-5-1-2-6-3/h6-8H,15H2,1-5H3;2-6H,11H2,1H3;2-4H,9H2,1H3;1-2H
InChIKeyICJURGVIYMMPFS-UHFFFAOYSA-N
MW773.47 g/mol
LogP8.82
Rot. Bonds2

About 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

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 (PubChem CID 158657984) has the molecular formula C33H40BBr2N5O2S2 and a molecular weight of 773.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158657984
Molecular FormulaC33H40BBr2N5O2S2
Molecular Weight773.47 g/mol
Exact Mass771.11
IUPAC Name4-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
SMILESBrc1nccs1.Cc1cc(-c2nccs2)ccc1N.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1N.Cc1cc(Br)ccc1N
InChIInChI=1S/C13H20BNO2.C10H10N2S.C7H8BrN.C3H2BrNS/c1-9-8-10(6-7-11(9)15)14-16-12(2,3)13(4,5)17-14;1-7-6-8(2-3-9(7)11)10-12-4-5-13-10;1-5-4-6(8)2-3-7(5)9;4-3-5-1-2-6-3/h6-8H,15H2,1-5H3;2-6H,11H2,1H3;2-4H,9H2,1H3;1-2H
InChIKeyICJURGVIYMMPFS-UHFFFAOYSA-N
XLogP8.82
TPSA122.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.47
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-methylphenyl)-1,3-thiazole
CID 57201412
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
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 53216772
azane;4-bromo-2-methylaniline
CID 175038668
2-(5-bromo-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973228
(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
2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164738613
2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 148593131
1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine
CID 75486820
2-methyl-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine
CID 61283842
2-(3-bromophenyl)-1,3-thiazole;2-(3-ethynylphenyl)-1,3-thiazole;prop-1-yne
CID 159066334
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole
CID 131627676

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1nccs1.Cc1cc(-c2nccs2)ccc1N.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1N.Cc1cc(Br)ccc1N.
What is the InChIKey of 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?
The InChIKey is ICJURGVIYMMPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO2.C10H10N2S.C7H8BrN.C3H2BrNS/c1-9-8-10(6-7-11(9)15)14-16-12(2,3)13(4,5)17-14;1-7-6-8(2-3-9(7)11)10-12-4-5-13-10;1-5-4-6(8)2-3-7(5)9;4-3-5-1-2-6-3/h6-8H,15H2,1-5H3;2-6H,11H2,1H3;2-4H,9H2,1H3;1-2H.
What are the key properties of 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?
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 has a molecular weight of 773.47 g/mol, XLogP of 8.82, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158657984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).