4-bromo-2-ethylaniline;4-(cyclohexen-1-yl)-2-ethylaniline;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-1-methylimidazo[4,5-c]pyridin-6-amine;1-[4-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-isocyanoethanone;N-[2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;2-isocyanoacetic acid

C113H133BrN22O3 — CID 159428536

About 4-bromo-2-ethylaniline;4-(cyclohexen-1-yl)-2-ethylaniline;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-1-methylimidazo[4,5-c]pyridin-6-amine;1-[4-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-isocyanoethanone;N-[2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;2-isocyanoacetic acid

4-bromo-2-ethylaniline;4-(cyclohexen-1-yl)-2-ethylaniline;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-1-methylimidazo[4,5-c]pyridin-6-amine;1-[4-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-isocyanoethanone;N-[2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;2-isocyanoacetic acid (PubChem CID 159428536) has the molecular formula C113H133BrN22O3 and a molecular weight of 1927.36 g/mol. Its IUPAC name is 4-bromo-2-ethylaniline;4-(cyclohexen-1-yl)-2-ethylaniline;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-1-methylimidazo[4,5-c]pyridin-6-amine;1-[4-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-isocyanoethanone;N-[2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;2-isocyanoacetic acid.

Molecular Properties

• Compound Name: 4-bromo-2-ethylaniline;4-(cyclohexen-1-yl)-2-ethylaniline;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-1-methylimidazo[4,5-c]pyridin-6-amine;1-[4-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-isocyanoethanone;N-[2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;2-isocyanoacetic acid
• PubChem CID: 159428536
• Molecular Formula: C113H133BrN22O3
• Molecular Weight: 1927.36 g/mol
• Exact Mass: 1925.01
• IUPAC Name: 4-bromo-2-ethylaniline;4-(cyclohexen-1-yl)-2-ethylaniline;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-1-methylimidazo[4,5-c]pyridin-6-amine;1-[4-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-isocyanoethanone;N-[2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;2-isocyanoacetic acid
• SMILES: CCc1cc(Br)ccc1N.CCc1cc(C2=CCCCC2)ccc1N.CCc1cc(C2=CCCCC2)ccc1N(C)c1cc2c(cn1)ncn2C.CCc1cc(C2=CCCCC2)ccc1Nc1cc2c(cn1)ncn2C.CCc1cc(C2=CCNCC2)ccc1N(C)c1cc2c(cn1)ncn2C.[C-]#[N+]CC(=O)N1CC=C(c2ccc(N(C)c3cc4c(cn3)ncn4C)c(CC)c2)CC1.[C-]#[N+]CC(=O)O
• InChI: InChI=1S/C24H26N6O.C22H26N4.C21H25N5.C21H24N4.C14H19N.C8H10BrN.C3H3NO2/c1-5-17-12-19(18-8-10-30(11-9-18)24(31)15-25-2)6-7-21(17)29(4)23-13-22-20(14-26-23)27-16-28(22)3;1-4-16-12-18(17-8-6-5-7-9-17)10-11-20(16)26(3)22-13-21-19(14-23-22)24-15-25(21)2;1-4-15-11-17(16-7-9-22-10-8-16)5-6-19(15)26(3)21-12-20-18(13-23-21)24-14-25(20)2;1-3-15-11-17(16-7-5-4-6-8-16)9-10-18(15)24-21-12-20-19(13-22-21)23-14-25(20)2;1-2-11-10-13(8-9-14(11)15)12-6-4-3-5-7-12;1-2-6-5-7(9)3-4-8(6)10;1-4-2-3(5)6/h6-8,12-14,16H,5,9-11,15H2,1,3-4H3;8,10-15H,4-7,9H2,1-3H3;5-7,11-14,22H,4,8-10H2,1-3H3;7,9-14H,3-6,8H2,1-2H3,(H,22,24);6,8-10H,2-5,7,15H2,1H3;3-5H,2,10H2,1H3;2H2,(H,5,6)
• InChIKey: LQRLMPHQRYAZST-UHFFFAOYSA-N
• XLogP: 24.37
• TPSA: 274.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1927.36
LogP ≤ 5	24.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethylaniline;4-(cyclohexen-1-yl)-2-ethylaniline;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-1-methylimidazo[4,5-c]pyridin-6-amine;1-[4-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-isocyanoethanone;N-[2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;2-isocyanoacetic acid?

The IUPAC name of 4-bromo-2-ethylaniline;4-(cyclohexen-1-yl)-2-ethylaniline;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-1-methylimidazo[4,5-c]pyridin-6-amine;1-[4-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-isocyanoethanone;N-[2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;2-isocyanoacetic acid (CID 159428536) is 4-bromo-2-ethylaniline;4-(cyclohexen-1-yl)-2-ethylaniline;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-1-methylimidazo[4,5-c]pyridin-6-amine;1-[4-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-isocyanoethanone;N-[2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;2-isocyanoacetic acid.

What is the SMILES notation for 4-bromo-2-ethylaniline;4-(cyclohexen-1-yl)-2-ethylaniline;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-1-methylimidazo[4,5-c]pyridin-6-amine;1-[4-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-isocyanoethanone;N-[2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;2-isocyanoacetic acid?

The canonical SMILES for 4-bromo-2-ethylaniline;4-(cyclohexen-1-yl)-2-ethylaniline;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-1-methylimidazo[4,5-c]pyridin-6-amine;1-[4-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-isocyanoethanone;N-[2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;2-isocyanoacetic acid is CCc1cc(Br)ccc1N.CCc1cc(C2=CCCCC2)ccc1N.CCc1cc(C2=CCCCC2)ccc1N(C)c1cc2c(cn1)ncn2C.CCc1cc(C2=CCCCC2)ccc1Nc1cc2c(cn1)ncn2C.CCc1cc(C2=CCNCC2)ccc1N(C)c1cc2c(cn1)ncn2C.[C-]#[N+]CC(=O)N1CC=C(c2ccc(N(C)c3cc4c(cn3)ncn4C)c(CC)c2)CC1.[C-]#[N+]CC(=O)O.

What is the InChIKey of 4-bromo-2-ethylaniline;4-(cyclohexen-1-yl)-2-ethylaniline;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-1-methylimidazo[4,5-c]pyridin-6-amine;1-[4-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-isocyanoethanone;N-[2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;2-isocyanoacetic acid?

The InChIKey is LQRLMPHQRYAZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O.C22H26N4.C21H25N5.C21H24N4.C14H19N.C8H10BrN.C3H3NO2/c1-5-17-12-19(18-8-10-30(11-9-18)24(31)15-25-2)6-7-21(17)29(4)23-13-22-20(14-26-23)27-16-28(22)3;1-4-16-12-18(17-8-6-5-7-9-17)10-11-20(16)26(3)22-13-21-19(14-23-22)24-15-25(21)2;1-4-15-11-17(16-7-9-22-10-8-16)5-6-19(15)26(3)21-12-20-18(13-23-21)24-14-25(20)2;1-3-15-11-17(16-7-5-4-6-8-16)9-10-18(15)24-21-12-20-19(13-22-21)23-14-25(20)2;1-2-11-10-13(8-9-14(11)15)12-6-4-3-5-7-12;1-2-6-5-7(9)3-4-8(6)10;1-4-2-3(5)6/h6-8,12-14,16H,5,9-11,15H2,1,3-4H3;8,10-15H,4-7,9H2,1-3H3;5-7,11-14,22H,4,8-10H2,1-3H3;7,9-14H,3-6,8H2,1-2H3,(H,22,24);6,8-10H,2-5,7,15H2,1H3;3-5H,2,10H2,1H3;2H2,(H,5,6).

What are the key properties of 4-bromo-2-ethylaniline;4-(cyclohexen-1-yl)-2-ethylaniline;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-1-methylimidazo[4,5-c]pyridin-6-amine;1-[4-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-isocyanoethanone;N-[2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;2-isocyanoacetic acid?

4-bromo-2-ethylaniline;4-(cyclohexen-1-yl)-2-ethylaniline;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-1-methylimidazo[4,5-c]pyridin-6-amine;1-[4-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-isocyanoethanone;N-[2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;2-isocyanoacetic acid has a molecular weight of 1927.36 g/mol, XLogP of 24.37, 21 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-ethylaniline;4-(cyclohexen-1-yl)-2-ethylaniline;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;N-[4-(cyclohexen-1-yl)-2-ethylphenyl]-1-methylimidazo[4,5-c]pyridin-6-amine;1-[4-[3-ethyl-4-[methyl-(1-methylimidazo[4,5-c]pyridin-6-yl)amino]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-isocyanoethanone;N-[2-ethyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-N,1-dimethylimidazo[4,5-c]pyridin-6-amine;2-isocyanoacetic acid is sourced from PubChem (CID 159428536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).