2-amino-1-(3-methylphenyl)ethanone;N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-bromobenzoic acid;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[(3-bromobenzoyl)amino]-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[3-(3-methyl-1H-isoindol-5-yl)benzoyl]amino]-2-(3-methylphenyl)ethyl]carbamate;1-(3-methylphenyl)propan-1-one;1-(3-methylphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;bromide

C155H183BBr4N16O17 — CID 163487999

IUPAC2-amino-1-(3-methylphenyl)ethanone;N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-bromobenzoic acid;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[(3-bromobenzoyl)amino]-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[3-(3-methyl-1H-isoindol-5-yl)benzoyl]amino]-2-(3-methylphenyl)ethyl]carbamate;1-(3-methylphenyl)propan-1-one;1-(3-methylphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;bromide
SMILESCC1=NCc2ccc(-c3cccc(C(=O)NC(CN)c4cccc(C)c4)c3)cc21.CC1=NCc2ccc(-c3cccc(C(=O)NC(CNC(=O)OC(C)(C)C)c4cccc(C)c4)c3)cc21.CC1=NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCC(=O)c1cccc(C)c1.Cc1cccc(C(=O)CBr)c1.Cc1cccc(C(=O)CN)c1.Cc1cccc(C(=O)C[N+]23CN4CN(CN(C4)C2)C3)c1.Cc1cccc(C(CNC(=O)OC(C)(C)C)NC(=O)c2cccc(Br)c2)c1.Cc1cccc(C(N)CNC(=O)OC(C)(C)C)c1.O=C(O)c1cccc(Br)c1.[Br-]
InChIInChI=1S/C30H33N3O3.C25H25N3O.C21H25BrN2O3.C15H20BNO2.C15H21N4O.C14H22N2O2.C10H12O.C9H9BrO.C9H11NO.C7H5BrO2.BrH/c1-19-8-6-10-23(14-19)27(18-32-29(35)36-30(3,4)5)33-28(34)24-11-7-9-21(15-24)22-12-13-25-17-31-20(2)26(25)16-22;1-16-5-3-7-20(11-16)24(14-26)28-25(29)21-8-4-6-18(12-21)19-9-10-22-15-27-17(2)23(22)13-19;1-14-7-5-8-15(11-14)18(13-23-20(26)27-21(2,3)4)24-19(25)16-9-6-10-17(22)12-16;1-10-13-8-12(7-6-11(13)9-17-10)16-18-14(2,3)15(4,5)19-16;1-13-3-2-4-14(5-13)15(20)6-19-10-16-7-17(11-19)9-18(8-16)12-19;1-10-6-5-7-11(8-10)12(15)9-16-13(17)18-14(2,3)4;1-3-10(11)9-6-4-5-8(2)7-9;2*1-7-3-2-4-8(5-7)9(11)6-10;8-6-3-1-2-5(4-6)7(9)10;/h6-16,27H,17-18H2,1-5H3,(H,32,35)(H,33,34);3-13,24H,14-15,26H2,1-2H3,(H,28,29);5-12,18H,13H2,1-4H3,(H,23,26)(H,24,25);6-8H,9H2,1-5H3;2-5H,6-12H2,1H3;5-8,12H,9,15H2,1-4H3,(H,16,17);4-7H,3H2,1-2H3;2-5H,6H2,1H3;2-5H,6,10H2,1H3;1-4H,(H,9,10);1H/q;;;;+1;;;;;;/p-1
InChIKeyWHVAMNLZQBJRJA-UHFFFAOYSA-M
MW2872.69 g/mol
LogP26.11
Rot. Bonds30

About 2-amino-1-(3-methylphenyl)ethanone;N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-bromobenzoic acid;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[(3-bromobenzoyl)amino]-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[3-(3-methyl-1H-isoindol-5-yl)benzoyl]amino]-2-(3-methylphenyl)ethyl]carbamate;1-(3-methylphenyl)propan-1-one;1-(3-methylphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;bromide

2-amino-1-(3-methylphenyl)ethanone;N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-bromobenzoic acid;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[(3-bromobenzoyl)amino]-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[3-(3-methyl-1H-isoindol-5-yl)benzoyl]amino]-2-(3-methylphenyl)ethyl]carbamate;1-(3-methylphenyl)propan-1-one;1-(3-methylphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;bromide (PubChem CID 163487999) has the molecular formula C155H183BBr4N16O17 and a molecular weight of 2872.69 g/mol. Its IUPAC name is 2-amino-1-(3-methylphenyl)ethanone;N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-bromobenzoic acid;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[(3-bromobenzoyl)amino]-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[3-(3-methyl-1H-isoindol-5-yl)benzoyl]amino]-2-(3-methylphenyl)ethyl]carbamate;1-(3-methylphenyl)propan-1-one;1-(3-methylphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;bromide.

Molecular Properties

Compound Name2-amino-1-(3-methylphenyl)ethanone;N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-bromobenzoic acid;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[(3-bromobenzoyl)amino]-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[3-(3-methyl-1H-isoindol-5-yl)benzoyl]amino]-2-(3-methylphenyl)ethyl]carbamate;1-(3-methylphenyl)propan-1-one;1-(3-methylphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;bromide
PubChem CID163487999
Molecular FormulaC155H183BBr4N16O17
Molecular Weight2872.69 g/mol
Exact Mass2867.08
IUPAC Name2-amino-1-(3-methylphenyl)ethanone;N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-bromobenzoic acid;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[(3-bromobenzoyl)amino]-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[3-(3-methyl-1H-isoindol-5-yl)benzoyl]amino]-2-(3-methylphenyl)ethyl]carbamate;1-(3-methylphenyl)propan-1-one;1-(3-methylphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;bromide
SMILESCC1=NCc2ccc(-c3cccc(C(=O)NC(CN)c4cccc(C)c4)c3)cc21.CC1=NCc2ccc(-c3cccc(C(=O)NC(CNC(=O)OC(C)(C)C)c4cccc(C)c4)c3)cc21.CC1=NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCC(=O)c1cccc(C)c1.Cc1cccc(C(=O)CBr)c1.Cc1cccc(C(=O)CN)c1.Cc1cccc(C(=O)C[N+]23CN4CN(CN(C4)C2)C3)c1.Cc1cccc(C(CNC(=O)OC(C)(C)C)NC(=O)c2cccc(Br)c2)c1.Cc1cccc(C(N)CNC(=O)OC(C)(C)C)c1.O=C(O)c1cccc(Br)c1.[Br-]
InChIInChI=1S/C30H33N3O3.C25H25N3O.C21H25BrN2O3.C15H20BNO2.C15H21N4O.C14H22N2O2.C10H12O.C9H9BrO.C9H11NO.C7H5BrO2.BrH/c1-19-8-6-10-23(14-19)27(18-32-29(35)36-30(3,4)5)33-28(34)24-11-7-9-21(15-24)22-12-13-25-17-31-20(2)26(25)16-22;1-16-5-3-7-20(11-16)24(14-26)28-25(29)21-8-4-6-18(12-21)19-9-10-22-15-27-17(2)23(22)13-19;1-14-7-5-8-15(11-14)18(13-23-20(26)27-21(2,3)4)24-19(25)16-9-6-10-17(22)12-16;1-10-13-8-12(7-6-11(13)9-17-10)16-18-14(2,3)15(4,5)19-16;1-13-3-2-4-14(5-13)15(20)6-19-10-16-7-17(11-19)9-18(8-16)12-19;1-10-6-5-7-11(8-10)12(15)9-16-13(17)18-14(2,3)4;1-3-10(11)9-6-4-5-8(2)7-9;2*1-7-3-2-4-8(5-7)9(11)6-10;8-6-3-1-2-5(4-6)7(9)10;/h6-16,27H,17-18H2,1-5H3,(H,32,35)(H,33,34);3-13,24H,14-15,26H2,1-2H3,(H,28,29);5-12,18H,13H2,1-4H3,(H,23,26)(H,24,25);6-8H,9H2,1-5H3;2-5H,6-12H2,1H3;5-8,12H,9,15H2,1-4H3,(H,16,17);4-7H,3H2,1-2H3;2-5H,6H2,1H3;2-5H,6,10H2,1H3;1-4H,(H,9,10);1H/q;;;;+1;;;;;;/p-1
InChIKeyWHVAMNLZQBJRJA-UHFFFAOYSA-M
XLogP26.11
TPSA451.19 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002872.69
LogP ≤ 526.11
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-amino-1-(3-methylphenyl)ethanone;N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-bromobenzoic acid;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[(3-bromobenzoyl)amino]-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[3-(3-methyl-1H-isoindol-5-yl)benzoyl]amino]-2-(3-methylphenyl)ethyl]carbamate;1-(3-methylphenyl)propan-1-one;1-(3-methylphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;bromide with MolForge

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Related Compounds

N-[2-amino-2-methyl-1-(3-methylphenyl)propyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide
CID 163439112
N-[2-amino-1-(3-methylphenyl)ethyl]-2-methoxy-5-(3-methyl-1H-isoindol-5-yl)benzamide
CID 163869699
tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161121256
N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 167680367
4-chloro-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methylphenyl)phenyl]ethoxy]pyrimidin-2-amine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
CID 123462785
5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate
CID 158602733
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate;tert-butyl N-[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-(2-aminoacetyl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 160958438
tert-butyl N-[2-methyl-1-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butyl]carbamate
CID 123485236
tert-butyl N-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
CID 68932738
bis(16,16-bis[3-(2-methoxyethoxy)propyl]-3,11-dimethyl-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaene);2-[11-bromo-16,16-bis[3-(2-methoxyethoxy)propyl]-7-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1,3,5(15),9(14),10,12-hexaen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl N-[3-[2-bromo-9-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]propyl]carbamate;tert-butyl N-[3-(2,7,9-trimethylfluoren-9-yl)propyl]carbamate;ethane;3-(2,7,9-trimethylfluoren-9-yl)propan-1-amine
CID 159414855
tert-butyl N-[(2S)-1-(2-methyldiazinan-1-yl)-1-oxo-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 175966667

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-methylphenyl)ethanone;N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-bromobenzoic acid;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[(3-bromobenzoyl)amino]-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[3-(3-methyl-1H-isoindol-5-yl)benzoyl]amino]-2-(3-methylphenyl)ethyl]carbamate;1-(3-methylphenyl)propan-1-one;1-(3-methylphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;bromide?
The IUPAC name of 2-amino-1-(3-methylphenyl)ethanone;N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-bromobenzoic acid;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[(3-bromobenzoyl)amino]-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[3-(3-methyl-1H-isoindol-5-yl)benzoyl]amino]-2-(3-methylphenyl)ethyl]carbamate;1-(3-methylphenyl)propan-1-one;1-(3-methylphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;bromide (CID 163487999) is 2-amino-1-(3-methylphenyl)ethanone;N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-bromobenzoic acid;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[(3-bromobenzoyl)amino]-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[3-(3-methyl-1H-isoindol-5-yl)benzoyl]amino]-2-(3-methylphenyl)ethyl]carbamate;1-(3-methylphenyl)propan-1-one;1-(3-methylphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;bromide.
What is the SMILES notation for 2-amino-1-(3-methylphenyl)ethanone;N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-bromobenzoic acid;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[(3-bromobenzoyl)amino]-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[3-(3-methyl-1H-isoindol-5-yl)benzoyl]amino]-2-(3-methylphenyl)ethyl]carbamate;1-(3-methylphenyl)propan-1-one;1-(3-methylphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;bromide?
The canonical SMILES for 2-amino-1-(3-methylphenyl)ethanone;N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-bromobenzoic acid;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[(3-bromobenzoyl)amino]-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[3-(3-methyl-1H-isoindol-5-yl)benzoyl]amino]-2-(3-methylphenyl)ethyl]carbamate;1-(3-methylphenyl)propan-1-one;1-(3-methylphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;bromide is CC1=NCc2ccc(-c3cccc(C(=O)NC(CN)c4cccc(C)c4)c3)cc21.CC1=NCc2ccc(-c3cccc(C(=O)NC(CNC(=O)OC(C)(C)C)c4cccc(C)c4)c3)cc21.CC1=NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCC(=O)c1cccc(C)c1.Cc1cccc(C(=O)CBr)c1.Cc1cccc(C(=O)CN)c1.Cc1cccc(C(=O)C[N+]23CN4CN(CN(C4)C2)C3)c1.Cc1cccc(C(CNC(=O)OC(C)(C)C)NC(=O)c2cccc(Br)c2)c1.Cc1cccc(C(N)CNC(=O)OC(C)(C)C)c1.O=C(O)c1cccc(Br)c1.[Br-].
What is the InChIKey of 2-amino-1-(3-methylphenyl)ethanone;N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-bromobenzoic acid;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[(3-bromobenzoyl)amino]-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[3-(3-methyl-1H-isoindol-5-yl)benzoyl]amino]-2-(3-methylphenyl)ethyl]carbamate;1-(3-methylphenyl)propan-1-one;1-(3-methylphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;bromide?
The InChIKey is WHVAMNLZQBJRJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H33N3O3.C25H25N3O.C21H25BrN2O3.C15H20BNO2.C15H21N4O.C14H22N2O2.C10H12O.C9H9BrO.C9H11NO.C7H5BrO2.BrH/c1-19-8-6-10-23(14-19)27(18-32-29(35)36-30(3,4)5)33-28(34)24-11-7-9-21(15-24)22-12-13-25-17-31-20(2)26(25)16-22;1-16-5-3-7-20(11-16)24(14-26)28-25(29)21-8-4-6-18(12-21)19-9-10-22-15-27-17(2)23(22)13-19;1-14-7-5-8-15(11-14)18(13-23-20(26)27-21(2,3)4)24-19(25)16-9-6-10-17(22)12-16;1-10-13-8-12(7-6-11(13)9-17-10)16-18-14(2,3)15(4,5)19-16;1-13-3-2-4-14(5-13)15(20)6-19-10-16-7-17(11-19)9-18(8-16)12-19;1-10-6-5-7-11(8-10)12(15)9-16-13(17)18-14(2,3)4;1-3-10(11)9-6-4-5-8(2)7-9;2*1-7-3-2-4-8(5-7)9(11)6-10;8-6-3-1-2-5(4-6)7(9)10;/h6-16,27H,17-18H2,1-5H3,(H,32,35)(H,33,34);3-13,24H,14-15,26H2,1-2H3,(H,28,29);5-12,18H,13H2,1-4H3,(H,23,26)(H,24,25);6-8H,9H2,1-5H3;2-5H,6-12H2,1H3;5-8,12H,9,15H2,1-4H3,(H,16,17);4-7H,3H2,1-2H3;2-5H,6H2,1H3;2-5H,6,10H2,1H3;1-4H,(H,9,10);1H/q;;;;+1;;;;;;/p-1.
What are the key properties of 2-amino-1-(3-methylphenyl)ethanone;N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-bromobenzoic acid;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[(3-bromobenzoyl)amino]-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[3-(3-methyl-1H-isoindol-5-yl)benzoyl]amino]-2-(3-methylphenyl)ethyl]carbamate;1-(3-methylphenyl)propan-1-one;1-(3-methylphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;bromide?
2-amino-1-(3-methylphenyl)ethanone;N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-bromobenzoic acid;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[(3-bromobenzoyl)amino]-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[3-(3-methyl-1H-isoindol-5-yl)benzoyl]amino]-2-(3-methylphenyl)ethyl]carbamate;1-(3-methylphenyl)propan-1-one;1-(3-methylphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;bromide has a molecular weight of 2872.69 g/mol, XLogP of 26.11, 30 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-methylphenyl)ethanone;N-[2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-bromobenzoic acid;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl N-[2-amino-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[(3-bromobenzoyl)amino]-2-(3-methylphenyl)ethyl]carbamate;tert-butyl N-[2-[[3-(3-methyl-1H-isoindol-5-yl)benzoyl]amino]-2-(3-methylphenyl)ethyl]carbamate;1-(3-methylphenyl)propan-1-one;1-(3-methylphenyl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone;3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole;bromide is sourced from PubChem (CID 163487999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).