3-aminobenzonitrile;2-aminophenol;N-(3-aminophenyl)acetamide;2-aminopyridin-3-ol;bis(3-chloroaniline);1-chloro-4-ethylbenzene;2,3-dihydro-1H-indene;1-ethyl-4-fluorobenzene;6-fluoro-1,3-benzothiazol-2-amine;bis(2-methoxyaniline);bis(3-methoxyaniline);4-methoxyaniline;6-methoxy-1,3-benzothiazol-2-amine;4-methyl-1,3-benzothiazol-2-amine;4-(4-methylphenyl)-1,3-thiazol-2-amine;5-methyl-4-phenyl-1,3-thiazol-2-amine;4-phenyl-1,3-thiazol-2-amine;4-pyridin-2-yl-1,3-thiazol-2-amine;1,2,3,4-tetrahydronaphthalene

C168H182Cl3F2N29O9S7 — CID 158572034

About 3-aminobenzonitrile;2-aminophenol;N-(3-aminophenyl)acetamide;2-aminopyridin-3-ol;bis(3-chloroaniline);1-chloro-4-ethylbenzene;2,3-dihydro-1H-indene;1-ethyl-4-fluorobenzene;6-fluoro-1,3-benzothiazol-2-amine;bis(2-methoxyaniline);bis(3-methoxyaniline);4-methoxyaniline;6-methoxy-1,3-benzothiazol-2-amine;4-methyl-1,3-benzothiazol-2-amine;4-(4-methylphenyl)-1,3-thiazol-2-amine;5-methyl-4-phenyl-1,3-thiazol-2-amine;4-phenyl-1,3-thiazol-2-amine;4-pyridin-2-yl-1,3-thiazol-2-amine;1,2,3,4-tetrahydronaphthalene

3-aminobenzonitrile;2-aminophenol;N-(3-aminophenyl)acetamide;2-aminopyridin-3-ol;bis(3-chloroaniline);1-chloro-4-ethylbenzene;2,3-dihydro-1H-indene;1-ethyl-4-fluorobenzene;6-fluoro-1,3-benzothiazol-2-amine;bis(2-methoxyaniline);bis(3-methoxyaniline);4-methoxyaniline;6-methoxy-1,3-benzothiazol-2-amine;4-methyl-1,3-benzothiazol-2-amine;4-(4-methylphenyl)-1,3-thiazol-2-amine;5-methyl-4-phenyl-1,3-thiazol-2-amine;4-phenyl-1,3-thiazol-2-amine;4-pyridin-2-yl-1,3-thiazol-2-amine;1,2,3,4-tetrahydronaphthalene (PubChem CID 158572034) has the molecular formula C168H182Cl3F2N29O9S7 and a molecular weight of 3120.32 g/mol. Its IUPAC name is 3-aminobenzonitrile;2-aminophenol;N-(3-aminophenyl)acetamide;2-aminopyridin-3-ol;bis(3-chloroaniline);1-chloro-4-ethylbenzene;2,3-dihydro-1H-indene;1-ethyl-4-fluorobenzene;6-fluoro-1,3-benzothiazol-2-amine;bis(2-methoxyaniline);bis(3-methoxyaniline);4-methoxyaniline;6-methoxy-1,3-benzothiazol-2-amine;4-methyl-1,3-benzothiazol-2-amine;4-(4-methylphenyl)-1,3-thiazol-2-amine;5-methyl-4-phenyl-1,3-thiazol-2-amine;4-phenyl-1,3-thiazol-2-amine;4-pyridin-2-yl-1,3-thiazol-2-amine;1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 3-aminobenzonitrile;2-aminophenol;N-(3-aminophenyl)acetamide;2-aminopyridin-3-ol;bis(3-chloroaniline);1-chloro-4-ethylbenzene;2,3-dihydro-1H-indene;1-ethyl-4-fluorobenzene;6-fluoro-1,3-benzothiazol-2-amine;bis(2-methoxyaniline);bis(3-methoxyaniline);4-methoxyaniline;6-methoxy-1,3-benzothiazol-2-amine;4-methyl-1,3-benzothiazol-2-amine;4-(4-methylphenyl)-1,3-thiazol-2-amine;5-methyl-4-phenyl-1,3-thiazol-2-amine;4-phenyl-1,3-thiazol-2-amine;4-pyridin-2-yl-1,3-thiazol-2-amine;1,2,3,4-tetrahydronaphthalene
• PubChem CID: 158572034
• Molecular Formula: C168H182Cl3F2N29O9S7
• Molecular Weight: 3120.32 g/mol
• Exact Mass: 3116.18
• IUPAC Name: 3-aminobenzonitrile;2-aminophenol;N-(3-aminophenyl)acetamide;2-aminopyridin-3-ol;bis(3-chloroaniline);1-chloro-4-ethylbenzene;2,3-dihydro-1H-indene;1-ethyl-4-fluorobenzene;6-fluoro-1,3-benzothiazol-2-amine;bis(2-methoxyaniline);bis(3-methoxyaniline);4-methoxyaniline;6-methoxy-1,3-benzothiazol-2-amine;4-methyl-1,3-benzothiazol-2-amine;4-(4-methylphenyl)-1,3-thiazol-2-amine;5-methyl-4-phenyl-1,3-thiazol-2-amine;4-phenyl-1,3-thiazol-2-amine;4-pyridin-2-yl-1,3-thiazol-2-amine;1,2,3,4-tetrahydronaphthalene
• SMILES: CC(=O)Nc1cccc(N)c1.CCc1ccc(Cl)cc1.CCc1ccc(F)cc1.COc1ccc(N)cc1.COc1ccc2nc(N)sc2c1.COc1cccc(N)c1.COc1cccc(N)c1.COc1ccccc1N.COc1ccccc1N.Cc1ccc(-c2csc(N)n2)cc1.Cc1cccc2sc(N)nc12.Cc1sc(N)nc1-c1ccccc1.N#Cc1cccc(N)c1.Nc1cccc(Cl)c1.Nc1cccc(Cl)c1.Nc1ccccc1O.Nc1nc(-c2ccccc2)cs1.Nc1nc(-c2ccccn2)cs1.Nc1nc2ccc(F)cc2s1.Nc1ncccc1O.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2
• InChI: InChI=1S/2C10H10N2S.C10H12.C9H8N2S.C9H10.C8H9Cl.C8H9F.C8H7N3S.C8H8N2OS.C8H10N2O.C8H8N2S.C7H5FN2S.C7H6N2.5C7H9NO.2C6H6ClN.C6H7NO.C5H6N2O/c1-7-2-4-8(5-3-7)9-6-13-10(11)12-9;1-7-9(12-10(11)13-7)8-5-3-2-4-6-8;1-2-6-10-8-4-3-7-9(10)5-1;10-9-11-8(6-12-9)7-4-2-1-3-5-7;1-2-5-9-7-3-6-8(9)4-1;2*1-2-7-3-5-8(9)6-4-7;9-8-11-7(5-12-8)6-3-1-2-4-10-6;1-11-5-2-3-6-7(4-5)12-8(9)10-6;1-6(11)10-8-4-2-3-7(9)5-8;1-5-3-2-4-6-7(5)10-8(9)11-6;8-4-1-2-5-6(3-4)11-7(9)10-5;8-5-6-2-1-3-7(9)4-6;1-9-7-4-2-6(8)3-5-7;2*1-9-7-4-2-3-6(8)5-7;2*1-9-7-5-3-2-4-6(7)8;2*7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;6-5-4(8)2-1-3-7-5/h2*2-6H,1H3,(H2,11,12);1-2,5-6H,3-4,7-8H2;1-6H,(H2,10,11);1-2,4-5H,3,6-7H2;2*3-6H,2H2,1H3;1-5H,(H2,9,11);2-4H,1H3,(H2,9,10);2-5H,9H2,1H3,(H,10,11);2-4H,1H3,(H2,9,10);1-3H,(H2,9,10);1-4H,9H2;5*2-5H,8H2,1H3;2*1-4H,8H2;1-4,8H,7H2;1-3,8H,(H2,6,7)
• InChIKey: HSESDOMACQREHY-UHFFFAOYSA-N
• XLogP: 39.65
• TPSA: 733.10 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 44
• Rotatable Bonds: 13
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3120.32
LogP ≤ 5	39.65
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzonitrile;2-aminophenol;N-(3-aminophenyl)acetamide;2-aminopyridin-3-ol;bis(3-chloroaniline);1-chloro-4-ethylbenzene;2,3-dihydro-1H-indene;1-ethyl-4-fluorobenzene;6-fluoro-1,3-benzothiazol-2-amine;bis(2-methoxyaniline);bis(3-methoxyaniline);4-methoxyaniline;6-methoxy-1,3-benzothiazol-2-amine;4-methyl-1,3-benzothiazol-2-amine;4-(4-methylphenyl)-1,3-thiazol-2-amine;5-methyl-4-phenyl-1,3-thiazol-2-amine;4-phenyl-1,3-thiazol-2-amine;4-pyridin-2-yl-1,3-thiazol-2-amine;1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 3-aminobenzonitrile;2-aminophenol;N-(3-aminophenyl)acetamide;2-aminopyridin-3-ol;bis(3-chloroaniline);1-chloro-4-ethylbenzene;2,3-dihydro-1H-indene;1-ethyl-4-fluorobenzene;6-fluoro-1,3-benzothiazol-2-amine;bis(2-methoxyaniline);bis(3-methoxyaniline);4-methoxyaniline;6-methoxy-1,3-benzothiazol-2-amine;4-methyl-1,3-benzothiazol-2-amine;4-(4-methylphenyl)-1,3-thiazol-2-amine;5-methyl-4-phenyl-1,3-thiazol-2-amine;4-phenyl-1,3-thiazol-2-amine;4-pyridin-2-yl-1,3-thiazol-2-amine;1,2,3,4-tetrahydronaphthalene (CID 158572034) is 3-aminobenzonitrile;2-aminophenol;N-(3-aminophenyl)acetamide;2-aminopyridin-3-ol;bis(3-chloroaniline);1-chloro-4-ethylbenzene;2,3-dihydro-1H-indene;1-ethyl-4-fluorobenzene;6-fluoro-1,3-benzothiazol-2-amine;bis(2-methoxyaniline);bis(3-methoxyaniline);4-methoxyaniline;6-methoxy-1,3-benzothiazol-2-amine;4-methyl-1,3-benzothiazol-2-amine;4-(4-methylphenyl)-1,3-thiazol-2-amine;5-methyl-4-phenyl-1,3-thiazol-2-amine;4-phenyl-1,3-thiazol-2-amine;4-pyridin-2-yl-1,3-thiazol-2-amine;1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 3-aminobenzonitrile;2-aminophenol;N-(3-aminophenyl)acetamide;2-aminopyridin-3-ol;bis(3-chloroaniline);1-chloro-4-ethylbenzene;2,3-dihydro-1H-indene;1-ethyl-4-fluorobenzene;6-fluoro-1,3-benzothiazol-2-amine;bis(2-methoxyaniline);bis(3-methoxyaniline);4-methoxyaniline;6-methoxy-1,3-benzothiazol-2-amine;4-methyl-1,3-benzothiazol-2-amine;4-(4-methylphenyl)-1,3-thiazol-2-amine;5-methyl-4-phenyl-1,3-thiazol-2-amine;4-phenyl-1,3-thiazol-2-amine;4-pyridin-2-yl-1,3-thiazol-2-amine;1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 3-aminobenzonitrile;2-aminophenol;N-(3-aminophenyl)acetamide;2-aminopyridin-3-ol;bis(3-chloroaniline);1-chloro-4-ethylbenzene;2,3-dihydro-1H-indene;1-ethyl-4-fluorobenzene;6-fluoro-1,3-benzothiazol-2-amine;bis(2-methoxyaniline);bis(3-methoxyaniline);4-methoxyaniline;6-methoxy-1,3-benzothiazol-2-amine;4-methyl-1,3-benzothiazol-2-amine;4-(4-methylphenyl)-1,3-thiazol-2-amine;5-methyl-4-phenyl-1,3-thiazol-2-amine;4-phenyl-1,3-thiazol-2-amine;4-pyridin-2-yl-1,3-thiazol-2-amine;1,2,3,4-tetrahydronaphthalene is CC(=O)Nc1cccc(N)c1.CCc1ccc(Cl)cc1.CCc1ccc(F)cc1.COc1ccc(N)cc1.COc1ccc2nc(N)sc2c1.COc1cccc(N)c1.COc1cccc(N)c1.COc1ccccc1N.COc1ccccc1N.Cc1ccc(-c2csc(N)n2)cc1.Cc1cccc2sc(N)nc12.Cc1sc(N)nc1-c1ccccc1.N#Cc1cccc(N)c1.Nc1cccc(Cl)c1.Nc1cccc(Cl)c1.Nc1ccccc1O.Nc1nc(-c2ccccc2)cs1.Nc1nc(-c2ccccn2)cs1.Nc1nc2ccc(F)cc2s1.Nc1ncccc1O.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCC2.

What is the InChIKey of 3-aminobenzonitrile;2-aminophenol;N-(3-aminophenyl)acetamide;2-aminopyridin-3-ol;bis(3-chloroaniline);1-chloro-4-ethylbenzene;2,3-dihydro-1H-indene;1-ethyl-4-fluorobenzene;6-fluoro-1,3-benzothiazol-2-amine;bis(2-methoxyaniline);bis(3-methoxyaniline);4-methoxyaniline;6-methoxy-1,3-benzothiazol-2-amine;4-methyl-1,3-benzothiazol-2-amine;4-(4-methylphenyl)-1,3-thiazol-2-amine;5-methyl-4-phenyl-1,3-thiazol-2-amine;4-phenyl-1,3-thiazol-2-amine;4-pyridin-2-yl-1,3-thiazol-2-amine;1,2,3,4-tetrahydronaphthalene?

The InChIKey is HSESDOMACQREHY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H10N2S.C10H12.C9H8N2S.C9H10.C8H9Cl.C8H9F.C8H7N3S.C8H8N2OS.C8H10N2O.C8H8N2S.C7H5FN2S.C7H6N2.5C7H9NO.2C6H6ClN.C6H7NO.C5H6N2O/c1-7-2-4-8(5-3-7)9-6-13-10(11)12-9;1-7-9(12-10(11)13-7)8-5-3-2-4-6-8;1-2-6-10-8-4-3-7-9(10)5-1;10-9-11-8(6-12-9)7-4-2-1-3-5-7;1-2-5-9-7-3-6-8(9)4-1;2*1-2-7-3-5-8(9)6-4-7;9-8-11-7(5-12-8)6-3-1-2-4-10-6;1-11-5-2-3-6-7(4-5)12-8(9)10-6;1-6(11)10-8-4-2-3-7(9)5-8;1-5-3-2-4-6-7(5)10-8(9)11-6;8-4-1-2-5-6(3-4)11-7(9)10-5;8-5-6-2-1-3-7(9)4-6;1-9-7-4-2-6(8)3-5-7;2*1-9-7-4-2-3-6(8)5-7;2*1-9-7-5-3-2-4-6(7)8;2*7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;6-5-4(8)2-1-3-7-5/h2*2-6H,1H3,(H2,11,12);1-2,5-6H,3-4,7-8H2;1-6H,(H2,10,11);1-2,4-5H,3,6-7H2;2*3-6H,2H2,1H3;1-5H,(H2,9,11);2-4H,1H3,(H2,9,10);2-5H,9H2,1H3,(H,10,11);2-4H,1H3,(H2,9,10);1-3H,(H2,9,10);1-4H,9H2;5*2-5H,8H2,1H3;2*1-4H,8H2;1-4,8H,7H2;1-3,8H,(H2,6,7).

What are the key properties of 3-aminobenzonitrile;2-aminophenol;N-(3-aminophenyl)acetamide;2-aminopyridin-3-ol;bis(3-chloroaniline);1-chloro-4-ethylbenzene;2,3-dihydro-1H-indene;1-ethyl-4-fluorobenzene;6-fluoro-1,3-benzothiazol-2-amine;bis(2-methoxyaniline);bis(3-methoxyaniline);4-methoxyaniline;6-methoxy-1,3-benzothiazol-2-amine;4-methyl-1,3-benzothiazol-2-amine;4-(4-methylphenyl)-1,3-thiazol-2-amine;5-methyl-4-phenyl-1,3-thiazol-2-amine;4-phenyl-1,3-thiazol-2-amine;4-pyridin-2-yl-1,3-thiazol-2-amine;1,2,3,4-tetrahydronaphthalene?

3-aminobenzonitrile;2-aminophenol;N-(3-aminophenyl)acetamide;2-aminopyridin-3-ol;bis(3-chloroaniline);1-chloro-4-ethylbenzene;2,3-dihydro-1H-indene;1-ethyl-4-fluorobenzene;6-fluoro-1,3-benzothiazol-2-amine;bis(2-methoxyaniline);bis(3-methoxyaniline);4-methoxyaniline;6-methoxy-1,3-benzothiazol-2-amine;4-methyl-1,3-benzothiazol-2-amine;4-(4-methylphenyl)-1,3-thiazol-2-amine;5-methyl-4-phenyl-1,3-thiazol-2-amine;4-phenyl-1,3-thiazol-2-amine;4-pyridin-2-yl-1,3-thiazol-2-amine;1,2,3,4-tetrahydronaphthalene has a molecular weight of 3120.32 g/mol, XLogP of 39.65, 13 rotatable bonds, 21 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminobenzonitrile;2-aminophenol;N-(3-aminophenyl)acetamide;2-aminopyridin-3-ol;bis(3-chloroaniline);1-chloro-4-ethylbenzene;2,3-dihydro-1H-indene;1-ethyl-4-fluorobenzene;6-fluoro-1,3-benzothiazol-2-amine;bis(2-methoxyaniline);bis(3-methoxyaniline);4-methoxyaniline;6-methoxy-1,3-benzothiazol-2-amine;4-methyl-1,3-benzothiazol-2-amine;4-(4-methylphenyl)-1,3-thiazol-2-amine;5-methyl-4-phenyl-1,3-thiazol-2-amine;4-phenyl-1,3-thiazol-2-amine;4-pyridin-2-yl-1,3-thiazol-2-amine;1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 158572034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).