3-aminobenzonitrile;(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;N-(4-aminophenyl)acetamide;N-(4-aminophenyl)-4-methylbenzenesulfonamide;3-bromoaniline;4-bromo-3-methylaniline;4-tert-butylaniline;3-chloroaniline;2,3-dihydro-1,4-benzodioxin-6-amine;2,3-dimethylaniline;1H-indol-5-amine;2-methoxy-5-methylaniline;3-methylsulfanylaniline;3-nitroaniline;4-(1,3-oxazol-5-yl)aniline;4-phenylaniline;spiro[1,2-dihydroindene-3,4'-piperidine];1,3,8-triazaspiro[4.5]decan-4-one;3,4,5-trimethoxyaniline

C165H190Br2Cl3N27O14S2 — CID 157395188

About 3-aminobenzonitrile;(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;N-(4-aminophenyl)acetamide;N-(4-aminophenyl)-4-methylbenzenesulfonamide;3-bromoaniline;4-bromo-3-methylaniline;4-tert-butylaniline;3-chloroaniline;2,3-dihydro-1,4-benzodioxin-6-amine;2,3-dimethylaniline;1H-indol-5-amine;2-methoxy-5-methylaniline;3-methylsulfanylaniline;3-nitroaniline;4-(1,3-oxazol-5-yl)aniline;4-phenylaniline;spiro[1,2-dihydroindene-3,4'-piperidine];1,3,8-triazaspiro[4.5]decan-4-one;3,4,5-trimethoxyaniline

3-aminobenzonitrile;(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;N-(4-aminophenyl)acetamide;N-(4-aminophenyl)-4-methylbenzenesulfonamide;3-bromoaniline;4-bromo-3-methylaniline;4-tert-butylaniline;3-chloroaniline;2,3-dihydro-1,4-benzodioxin-6-amine;2,3-dimethylaniline;1H-indol-5-amine;2-methoxy-5-methylaniline;3-methylsulfanylaniline;3-nitroaniline;4-(1,3-oxazol-5-yl)aniline;4-phenylaniline;spiro[1,2-dihydroindene-3,4'-piperidine];1,3,8-triazaspiro[4.5]decan-4-one;3,4,5-trimethoxyaniline (PubChem CID 157395188) has the molecular formula C165H190Br2Cl3N27O14S2 and a molecular weight of 3105.81 g/mol. Its IUPAC name is 3-aminobenzonitrile;(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;N-(4-aminophenyl)acetamide;N-(4-aminophenyl)-4-methylbenzenesulfonamide;3-bromoaniline;4-bromo-3-methylaniline;4-tert-butylaniline;3-chloroaniline;2,3-dihydro-1,4-benzodioxin-6-amine;2,3-dimethylaniline;1H-indol-5-amine;2-methoxy-5-methylaniline;3-methylsulfanylaniline;3-nitroaniline;4-(1,3-oxazol-5-yl)aniline;4-phenylaniline;spiro[1,2-dihydroindene-3,4'-piperidine];1,3,8-triazaspiro[4.5]decan-4-one;3,4,5-trimethoxyaniline.

Molecular Properties

• Compound Name: 3-aminobenzonitrile;(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;N-(4-aminophenyl)acetamide;N-(4-aminophenyl)-4-methylbenzenesulfonamide;3-bromoaniline;4-bromo-3-methylaniline;4-tert-butylaniline;3-chloroaniline;2,3-dihydro-1,4-benzodioxin-6-amine;2,3-dimethylaniline;1H-indol-5-amine;2-methoxy-5-methylaniline;3-methylsulfanylaniline;3-nitroaniline;4-(1,3-oxazol-5-yl)aniline;4-phenylaniline;spiro[1,2-dihydroindene-3,4'-piperidine];1,3,8-triazaspiro[4.5]decan-4-one;3,4,5-trimethoxyaniline
• PubChem CID: 157395188
• Molecular Formula: C165H190Br2Cl3N27O14S2
• Molecular Weight: 3105.81 g/mol
• Exact Mass: 3100.19
• IUPAC Name: 3-aminobenzonitrile;(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;N-(4-aminophenyl)acetamide;N-(4-aminophenyl)-4-methylbenzenesulfonamide;3-bromoaniline;4-bromo-3-methylaniline;4-tert-butylaniline;3-chloroaniline;2,3-dihydro-1,4-benzodioxin-6-amine;2,3-dimethylaniline;1H-indol-5-amine;2-methoxy-5-methylaniline;3-methylsulfanylaniline;3-nitroaniline;4-(1,3-oxazol-5-yl)aniline;4-phenylaniline;spiro[1,2-dihydroindene-3,4'-piperidine];1,3,8-triazaspiro[4.5]decan-4-one;3,4,5-trimethoxyaniline
• SMILES: CC(=O)Nc1ccc(N)cc1.CC(C)(C)c1ccc(N)cc1.COc1cc(N)cc(OC)c1OC.COc1ccc(C)cc1N.CSc1cccc(N)c1.Cc1cc(N)ccc1Br.Cc1ccc(S(=O)(=O)Nc2ccc(N)cc2)cc1.Cc1cccc(N)c1C.N#Cc1cccc(N)c1.Nc1ccc(-c2ccccc2)cc1.Nc1ccc(-c2cnco2)cc1.Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl.Nc1ccc2[nH]ccc2c1.Nc1ccc2c(c1)OCCO2.Nc1cccc(Br)c1.Nc1cccc(Cl)c1.Nc1cccc([N+](=O)[O-])c1.O=C1NCNC12CCNCC2.c1ccc2c(c1)CCC21CCNCC1
• InChI: InChI=1S/C13H9Cl2NO.C13H14N2O2S.C13H17N.C12H11N.C10H15N.C9H8N2O.C9H13NO3.C8H10N2O.C8H8N2.C8H9NO2.C8H11NO.C8H11N.C7H8BrN.C7H13N3O.C7H6N2.C7H9NS.C6H6BrN.C6H6ClN.C6H6N2O2/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15;1-10-2-8-13(9-3-10)18(16,17)15-12-6-4-11(14)5-7-12;1-2-4-12-11(3-1)5-6-13(12)7-9-14-10-8-13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-10(2,3)8-4-6-9(11)7-5-8;10-8-3-1-7(2-4-8)9-5-11-6-12-9;1-11-7-4-6(10)5-8(12-2)9(7)13-3;1-6(11)10-8-4-2-7(9)3-5-8;9-7-1-2-8-6(5-7)3-4-10-8;9-6-1-2-7-8(5-6)11-4-3-10-7;1-6-3-4-8(10-2)7(9)5-6;1-6-4-3-5-8(9)7(6)2;1-5-4-6(9)2-3-7(5)8;11-6-7(10-5-9-6)1-3-8-4-2-7;8-5-6-2-1-3-7(9)4-6;1-9-7-4-2-3-6(8)5-7;2*7-5-2-1-3-6(8)4-5;7-5-2-1-3-6(4-5)8(9)10/h1-7H,16H2;2-9,15H,14H2,1H3;1-4,14H,5-10H2;1-9H,13H2;4-7H,11H2,1-3H3;1-6H,10H2;4-5H,10H2,1-3H3;2-5H,9H2,1H3,(H,10,11);1-5,10H,9H2;1-2,5H,3-4,9H2;3-5H,9H2,1-2H3;3-5H,9H2,1-2H3;2-4H,9H2,1H3;8,10H,1-5H2,(H,9,11);1-4H,9H2;2-5H,8H2,1H3;2*1-4H,8H2;1-4H,7H2
• InChIKey: BMMIRFITLGQPJO-UHFFFAOYSA-N
• XLogP: 34.03
• TPSA: 764.00 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 37
• Rotatable Bonds: 14
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3105.81
LogP ≤ 5	34.03
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzonitrile;(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;N-(4-aminophenyl)acetamide;N-(4-aminophenyl)-4-methylbenzenesulfonamide;3-bromoaniline;4-bromo-3-methylaniline;4-tert-butylaniline;3-chloroaniline;2,3-dihydro-1,4-benzodioxin-6-amine;2,3-dimethylaniline;1H-indol-5-amine;2-methoxy-5-methylaniline;3-methylsulfanylaniline;3-nitroaniline;4-(1,3-oxazol-5-yl)aniline;4-phenylaniline;spiro[1,2-dihydroindene-3,4'-piperidine];1,3,8-triazaspiro[4.5]decan-4-one;3,4,5-trimethoxyaniline?

The IUPAC name of 3-aminobenzonitrile;(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;N-(4-aminophenyl)acetamide;N-(4-aminophenyl)-4-methylbenzenesulfonamide;3-bromoaniline;4-bromo-3-methylaniline;4-tert-butylaniline;3-chloroaniline;2,3-dihydro-1,4-benzodioxin-6-amine;2,3-dimethylaniline;1H-indol-5-amine;2-methoxy-5-methylaniline;3-methylsulfanylaniline;3-nitroaniline;4-(1,3-oxazol-5-yl)aniline;4-phenylaniline;spiro[1,2-dihydroindene-3,4'-piperidine];1,3,8-triazaspiro[4.5]decan-4-one;3,4,5-trimethoxyaniline (CID 157395188) is 3-aminobenzonitrile;(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;N-(4-aminophenyl)acetamide;N-(4-aminophenyl)-4-methylbenzenesulfonamide;3-bromoaniline;4-bromo-3-methylaniline;4-tert-butylaniline;3-chloroaniline;2,3-dihydro-1,4-benzodioxin-6-amine;2,3-dimethylaniline;1H-indol-5-amine;2-methoxy-5-methylaniline;3-methylsulfanylaniline;3-nitroaniline;4-(1,3-oxazol-5-yl)aniline;4-phenylaniline;spiro[1,2-dihydroindene-3,4'-piperidine];1,3,8-triazaspiro[4.5]decan-4-one;3,4,5-trimethoxyaniline.

What is the SMILES notation for 3-aminobenzonitrile;(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;N-(4-aminophenyl)acetamide;N-(4-aminophenyl)-4-methylbenzenesulfonamide;3-bromoaniline;4-bromo-3-methylaniline;4-tert-butylaniline;3-chloroaniline;2,3-dihydro-1,4-benzodioxin-6-amine;2,3-dimethylaniline;1H-indol-5-amine;2-methoxy-5-methylaniline;3-methylsulfanylaniline;3-nitroaniline;4-(1,3-oxazol-5-yl)aniline;4-phenylaniline;spiro[1,2-dihydroindene-3,4'-piperidine];1,3,8-triazaspiro[4.5]decan-4-one;3,4,5-trimethoxyaniline?

The canonical SMILES for 3-aminobenzonitrile;(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;N-(4-aminophenyl)acetamide;N-(4-aminophenyl)-4-methylbenzenesulfonamide;3-bromoaniline;4-bromo-3-methylaniline;4-tert-butylaniline;3-chloroaniline;2,3-dihydro-1,4-benzodioxin-6-amine;2,3-dimethylaniline;1H-indol-5-amine;2-methoxy-5-methylaniline;3-methylsulfanylaniline;3-nitroaniline;4-(1,3-oxazol-5-yl)aniline;4-phenylaniline;spiro[1,2-dihydroindene-3,4'-piperidine];1,3,8-triazaspiro[4.5]decan-4-one;3,4,5-trimethoxyaniline is CC(=O)Nc1ccc(N)cc1.CC(C)(C)c1ccc(N)cc1.COc1cc(N)cc(OC)c1OC.COc1ccc(C)cc1N.CSc1cccc(N)c1.Cc1cc(N)ccc1Br.Cc1ccc(S(=O)(=O)Nc2ccc(N)cc2)cc1.Cc1cccc(N)c1C.N#Cc1cccc(N)c1.Nc1ccc(-c2ccccc2)cc1.Nc1ccc(-c2cnco2)cc1.Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl.Nc1ccc2[nH]ccc2c1.Nc1ccc2c(c1)OCCO2.Nc1cccc(Br)c1.Nc1cccc(Cl)c1.Nc1cccc([N+](=O)[O-])c1.O=C1NCNC12CCNCC2.c1ccc2c(c1)CCC21CCNCC1.

What is the InChIKey of 3-aminobenzonitrile;(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;N-(4-aminophenyl)acetamide;N-(4-aminophenyl)-4-methylbenzenesulfonamide;3-bromoaniline;4-bromo-3-methylaniline;4-tert-butylaniline;3-chloroaniline;2,3-dihydro-1,4-benzodioxin-6-amine;2,3-dimethylaniline;1H-indol-5-amine;2-methoxy-5-methylaniline;3-methylsulfanylaniline;3-nitroaniline;4-(1,3-oxazol-5-yl)aniline;4-phenylaniline;spiro[1,2-dihydroindene-3,4'-piperidine];1,3,8-triazaspiro[4.5]decan-4-one;3,4,5-trimethoxyaniline?

The InChIKey is BMMIRFITLGQPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO.C13H14N2O2S.C13H17N.C12H11N.C10H15N.C9H8N2O.C9H13NO3.C8H10N2O.C8H8N2.C8H9NO2.C8H11NO.C8H11N.C7H8BrN.C7H13N3O.C7H6N2.C7H9NS.C6H6BrN.C6H6ClN.C6H6N2O2/c14-8-5-6-12(16)10(7-8)13(17)9-3-1-2-4-11(9)15;1-10-2-8-13(9-3-10)18(16,17)15-12-6-4-11(14)5-7-12;1-2-4-12-11(3-1)5-6-13(12)7-9-14-10-8-13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-10(2,3)8-4-6-9(11)7-5-8;10-8-3-1-7(2-4-8)9-5-11-6-12-9;1-11-7-4-6(10)5-8(12-2)9(7)13-3;1-6(11)10-8-4-2-7(9)3-5-8;9-7-1-2-8-6(5-7)3-4-10-8;9-6-1-2-7-8(5-6)11-4-3-10-7;1-6-3-4-8(10-2)7(9)5-6;1-6-4-3-5-8(9)7(6)2;1-5-4-6(9)2-3-7(5)8;11-6-7(10-5-9-6)1-3-8-4-2-7;8-5-6-2-1-3-7(9)4-6;1-9-7-4-2-3-6(8)5-7;2*7-5-2-1-3-6(8)4-5;7-5-2-1-3-6(4-5)8(9)10/h1-7H,16H2;2-9,15H,14H2,1H3;1-4,14H,5-10H2;1-9H,13H2;4-7H,11H2,1-3H3;1-6H,10H2;4-5H,10H2,1-3H3;2-5H,9H2,1H3,(H,10,11);1-5,10H,9H2;1-2,5H,3-4,9H2;3-5H,9H2,1-2H3;3-5H,9H2,1-2H3;2-4H,9H2,1H3;8,10H,1-5H2,(H,9,11);1-4H,9H2;2-5H,8H2,1H3;2*1-4H,8H2;1-4H,7H2.

What are the key properties of 3-aminobenzonitrile;(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;N-(4-aminophenyl)acetamide;N-(4-aminophenyl)-4-methylbenzenesulfonamide;3-bromoaniline;4-bromo-3-methylaniline;4-tert-butylaniline;3-chloroaniline;2,3-dihydro-1,4-benzodioxin-6-amine;2,3-dimethylaniline;1H-indol-5-amine;2-methoxy-5-methylaniline;3-methylsulfanylaniline;3-nitroaniline;4-(1,3-oxazol-5-yl)aniline;4-phenylaniline;spiro[1,2-dihydroindene-3,4'-piperidine];1,3,8-triazaspiro[4.5]decan-4-one;3,4,5-trimethoxyaniline?

3-aminobenzonitrile;(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;N-(4-aminophenyl)acetamide;N-(4-aminophenyl)-4-methylbenzenesulfonamide;3-bromoaniline;4-bromo-3-methylaniline;4-tert-butylaniline;3-chloroaniline;2,3-dihydro-1,4-benzodioxin-6-amine;2,3-dimethylaniline;1H-indol-5-amine;2-methoxy-5-methylaniline;3-methylsulfanylaniline;3-nitroaniline;4-(1,3-oxazol-5-yl)aniline;4-phenylaniline;spiro[1,2-dihydroindene-3,4'-piperidine];1,3,8-triazaspiro[4.5]decan-4-one;3,4,5-trimethoxyaniline has a molecular weight of 3105.81 g/mol, XLogP of 34.03, 14 rotatable bonds, 24 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminobenzonitrile;(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;N-(4-aminophenyl)acetamide;N-(4-aminophenyl)-4-methylbenzenesulfonamide;3-bromoaniline;4-bromo-3-methylaniline;4-tert-butylaniline;3-chloroaniline;2,3-dihydro-1,4-benzodioxin-6-amine;2,3-dimethylaniline;1H-indol-5-amine;2-methoxy-5-methylaniline;3-methylsulfanylaniline;3-nitroaniline;4-(1,3-oxazol-5-yl)aniline;4-phenylaniline;spiro[1,2-dihydroindene-3,4'-piperidine];1,3,8-triazaspiro[4.5]decan-4-one;3,4,5-trimethoxyaniline is sourced from PubChem (CID 157395188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).