3-bromo-4-chloroaniline;(3-bromo-4-chlorophenyl)methanamine;3-ethyl-1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 4-bromo-5-chloro-3-methyl-1H-indene-2-carboxylate;methyl 2-[(3-bromo-4-chlorophenyl)methylimino]butanoate

C71H97BBr5Cl5N6O10 — CID 163416024

IUPAC3-bromo-4-chloroaniline;(3-bromo-4-chlorophenyl)methanamine;3-ethyl-1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 4-bromo-5-chloro-3-methyl-1H-indene-2-carboxylate;methyl 2-[(3-bromo-4-chlorophenyl)methylimino]butanoate
SMILESC.C.C.C.C.C.CC/C(=N\Cc1ccc(Cl)c(Br)c1)C(=O)OC.CCc1nn(C)c(C)c1B1OC(C)(C)C(C)(C)O1.COC(=O)C1=C(C)c2c(ccc(Cl)c2Br)C1.COC(=O)CCn1c(C(=O)OC)c(C)c2c(Br)c(Cl)ccc21.NCc1ccc(Cl)c(Br)c1.Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H15BrClNO4.C13H23BN2O2.C12H13BrClNO2.C12H10BrClO2.C7H7BrClN.C6H5BrClN.6CH4/c1-8-12-10(5-4-9(17)13(12)16)18(7-6-11(19)21-2)14(8)15(20)22-3;1-8-10-11(9(2)16(7)15-10)14-17-12(3,4)13(5,6)18-14;1-3-11(12(16)17-2)15-7-8-4-5-10(14)9(13)6-8;1-6-8(12(15)16-2)5-7-3-4-9(14)11(13)10(6)7;8-6-3-5(4-10)1-2-7(6)9;7-5-3-4(9)1-2-6(5)8;;;;;;/h4-5H,6-7H2,1-3H3;8H2,1-7H3;4-6H,3,7H2,1-2H3;3-4H,5H2,1-2H3;1-3H,4,10H2;1-3H,9H2;6*1H4/b;;15-11+;;;;;;;;;
InChIKeyAEMKITLJEJIJAN-FNORXARYSA-N
MW1782.19 g/mol
LogP21.60
Rot. Bonds12

About 3-bromo-4-chloroaniline;(3-bromo-4-chlorophenyl)methanamine;3-ethyl-1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 4-bromo-5-chloro-3-methyl-1H-indene-2-carboxylate;methyl 2-[(3-bromo-4-chlorophenyl)methylimino]butanoate

3-bromo-4-chloroaniline;(3-bromo-4-chlorophenyl)methanamine;3-ethyl-1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 4-bromo-5-chloro-3-methyl-1H-indene-2-carboxylate;methyl 2-[(3-bromo-4-chlorophenyl)methylimino]butanoate (PubChem CID 163416024) has the molecular formula C71H97BBr5Cl5N6O10 and a molecular weight of 1782.19 g/mol. Its IUPAC name is 3-bromo-4-chloroaniline;(3-bromo-4-chlorophenyl)methanamine;3-ethyl-1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 4-bromo-5-chloro-3-methyl-1H-indene-2-carboxylate;methyl 2-[(3-bromo-4-chlorophenyl)methylimino]butanoate.

Molecular Properties

Compound Name3-bromo-4-chloroaniline;(3-bromo-4-chlorophenyl)methanamine;3-ethyl-1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 4-bromo-5-chloro-3-methyl-1H-indene-2-carboxylate;methyl 2-[(3-bromo-4-chlorophenyl)methylimino]butanoate
PubChem CID163416024
Molecular FormulaC71H97BBr5Cl5N6O10
Molecular Weight1782.19 g/mol
Exact Mass1774.17
IUPAC Name3-bromo-4-chloroaniline;(3-bromo-4-chlorophenyl)methanamine;3-ethyl-1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 4-bromo-5-chloro-3-methyl-1H-indene-2-carboxylate;methyl 2-[(3-bromo-4-chlorophenyl)methylimino]butanoate
SMILESC.C.C.C.C.C.CC/C(=N\Cc1ccc(Cl)c(Br)c1)C(=O)OC.CCc1nn(C)c(C)c1B1OC(C)(C)C(C)(C)O1.COC(=O)C1=C(C)c2c(ccc(Cl)c2Br)C1.COC(=O)CCn1c(C(=O)OC)c(C)c2c(Br)c(Cl)ccc21.NCc1ccc(Cl)c(Br)c1.Nc1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H15BrClNO4.C13H23BN2O2.C12H13BrClNO2.C12H10BrClO2.C7H7BrClN.C6H5BrClN.6CH4/c1-8-12-10(5-4-9(17)13(12)16)18(7-6-11(19)21-2)14(8)15(20)22-3;1-8-10-11(9(2)16(7)15-10)14-17-12(3,4)13(5,6)18-14;1-3-11(12(16)17-2)15-7-8-4-5-10(14)9(13)6-8;1-6-8(12(15)16-2)5-7-3-4-9(14)11(13)10(6)7;8-6-3-5(4-10)1-2-7(6)9;7-5-3-4(9)1-2-6(5)8;;;;;;/h4-5H,6-7H2,1-3H3;8H2,1-7H3;4-6H,3,7H2,1-2H3;3-4H,5H2,1-2H3;1-3H,4,10H2;1-3H,9H2;6*1H4/b;;15-11+;;;;;;;;;
InChIKeyAEMKITLJEJIJAN-FNORXARYSA-N
XLogP21.60
TPSA210.81 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001782.19
LogP ≤ 521.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-bromo-4-chloroaniline;(3-bromo-4-chlorophenyl)methanamine;3-ethyl-1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 4-bromo-5-chloro-3-methyl-1H-indene-2-carboxylate;methyl 2-[(3-bromo-4-chlorophenyl)methylimino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[2-(hydroxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate
CID 163928458
methane;methyl 5-chloro-4-[3-(chloromethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 5-chloro-4-[3-(iodomethyl)-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate
CID 163590435
methyl 5-chloro-4-[3-[(5-ethyl-1-methylpyrazol-3-yl)methylsulfanylmethyl]-1,5-dimethylpyrazol-4-yl]-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate
CID 163958709
methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)indole-2-carboxylate
CID 151537661
methyl 5-chloro-4-(3-ethyl-1,5-dimethylpyrazol-4-yl)-1-[3-[3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]-6-fluoronaphthalen-1-yl]oxypropyl]-3-methylindole-2-carboxylate
CID 167684089
[(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172553120
methyl (2Z)-2-[(3-bromo-4-chlorophenyl)hydrazinylidene]butanoate
CID 156758686
benzyl 1-(3-methoxy-3-oxopropyl)-3,5-dimethylindole-2-carboxylate
CID 70160834
methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 174079605
4-bromo-3-chloro-5-methyl-1-(oxan-2-yl)indazole;3-chloro-5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;methane
CID 158976029
methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate
CID 155412988
butyl 3-amino-5-chloro-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
CID 175807345

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloroaniline;(3-bromo-4-chlorophenyl)methanamine;3-ethyl-1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 4-bromo-5-chloro-3-methyl-1H-indene-2-carboxylate;methyl 2-[(3-bromo-4-chlorophenyl)methylimino]butanoate?
The IUPAC name of 3-bromo-4-chloroaniline;(3-bromo-4-chlorophenyl)methanamine;3-ethyl-1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 4-bromo-5-chloro-3-methyl-1H-indene-2-carboxylate;methyl 2-[(3-bromo-4-chlorophenyl)methylimino]butanoate (CID 163416024) is 3-bromo-4-chloroaniline;(3-bromo-4-chlorophenyl)methanamine;3-ethyl-1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 4-bromo-5-chloro-3-methyl-1H-indene-2-carboxylate;methyl 2-[(3-bromo-4-chlorophenyl)methylimino]butanoate.
What is the SMILES notation for 3-bromo-4-chloroaniline;(3-bromo-4-chlorophenyl)methanamine;3-ethyl-1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 4-bromo-5-chloro-3-methyl-1H-indene-2-carboxylate;methyl 2-[(3-bromo-4-chlorophenyl)methylimino]butanoate?
The canonical SMILES for 3-bromo-4-chloroaniline;(3-bromo-4-chlorophenyl)methanamine;3-ethyl-1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 4-bromo-5-chloro-3-methyl-1H-indene-2-carboxylate;methyl 2-[(3-bromo-4-chlorophenyl)methylimino]butanoate is C.C.C.C.C.C.CC/C(=N\Cc1ccc(Cl)c(Br)c1)C(=O)OC.CCc1nn(C)c(C)c1B1OC(C)(C)C(C)(C)O1.COC(=O)C1=C(C)c2c(ccc(Cl)c2Br)C1.COC(=O)CCn1c(C(=O)OC)c(C)c2c(Br)c(Cl)ccc21.NCc1ccc(Cl)c(Br)c1.Nc1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloroaniline;(3-bromo-4-chlorophenyl)methanamine;3-ethyl-1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 4-bromo-5-chloro-3-methyl-1H-indene-2-carboxylate;methyl 2-[(3-bromo-4-chlorophenyl)methylimino]butanoate?
The InChIKey is AEMKITLJEJIJAN-FNORXARYSA-N. The full InChI is InChI=1S/C15H15BrClNO4.C13H23BN2O2.C12H13BrClNO2.C12H10BrClO2.C7H7BrClN.C6H5BrClN.6CH4/c1-8-12-10(5-4-9(17)13(12)16)18(7-6-11(19)21-2)14(8)15(20)22-3;1-8-10-11(9(2)16(7)15-10)14-17-12(3,4)13(5,6)18-14;1-3-11(12(16)17-2)15-7-8-4-5-10(14)9(13)6-8;1-6-8(12(15)16-2)5-7-3-4-9(14)11(13)10(6)7;8-6-3-5(4-10)1-2-7(6)9;7-5-3-4(9)1-2-6(5)8;;;;;;/h4-5H,6-7H2,1-3H3;8H2,1-7H3;4-6H,3,7H2,1-2H3;3-4H,5H2,1-2H3;1-3H,4,10H2;1-3H,9H2;6*1H4/b;;15-11+;;;;;;;;;.
What are the key properties of 3-bromo-4-chloroaniline;(3-bromo-4-chlorophenyl)methanamine;3-ethyl-1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 4-bromo-5-chloro-3-methyl-1H-indene-2-carboxylate;methyl 2-[(3-bromo-4-chlorophenyl)methylimino]butanoate?
3-bromo-4-chloroaniline;(3-bromo-4-chlorophenyl)methanamine;3-ethyl-1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 4-bromo-5-chloro-3-methyl-1H-indene-2-carboxylate;methyl 2-[(3-bromo-4-chlorophenyl)methylimino]butanoate has a molecular weight of 1782.19 g/mol, XLogP of 21.60, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloroaniline;(3-bromo-4-chlorophenyl)methanamine;3-ethyl-1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;methane;methyl 4-bromo-5-chloro-1-(3-methoxy-3-oxopropyl)-3-methylindole-2-carboxylate;methyl 4-bromo-5-chloro-3-methyl-1H-indene-2-carboxylate;methyl 2-[(3-bromo-4-chlorophenyl)methylimino]butanoate is sourced from PubChem (CID 163416024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).