anisole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-2,3-dihydro-1-benzofuran;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;N,N,3-trimethylaniline

C135H180F4N14O10S — CID 158128386

About anisole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-2,3-dihydro-1-benzofuran;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;N,N,3-trimethylaniline

anisole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-2,3-dihydro-1-benzofuran;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;N,N,3-trimethylaniline (PubChem CID 158128386) has the molecular formula C135H180F4N14O10S and a molecular weight of 2267.07 g/mol. Its IUPAC name is anisole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-2,3-dihydro-1-benzofuran;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;N,N,3-trimethylaniline.

Molecular Properties

• Compound Name: anisole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-2,3-dihydro-1-benzofuran;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;N,N,3-trimethylaniline
• PubChem CID: 158128386
• Molecular Formula: C135H180F4N14O10S
• Molecular Weight: 2267.07 g/mol
• Exact Mass: 2265.37
• IUPAC Name: anisole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-2,3-dihydro-1-benzofuran;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;N,N,3-trimethylaniline
• SMILES: CN1CC[C@@H](O)C1.CNCCO.CNc1ccccc1.COc1ccccc1.Cc1ccc(C(=O)N2CCN(C)CC2)cc1.Cc1ccc(C(=O)N2CCN(CCO)CC2)cc1.Cc1ccc(C(=O)N2CC[C@@H](O)C2)cc1.Cc1ccc(C(C)(C)O)c(F)c1.Cc1ccc(F)cc1.Cc1ccc(N)cc1.Cc1ccc(N)nc1.Cc1ccc2c(c1)CCO2.Cc1cccc(F)c1.Cc1cccc(N(C)C)c1.Cc1ccccc1F.Cc1cnc(C)nc1.Cc1csc(C)c1
• InChI: InChI=1S/C14H20N2O2.C13H18N2O.C12H15NO2.C10H13FO.C9H13N.C9H10O.3C7H7F.2C7H9N.C7H8O.2C6H8N2.C6H8S.C5H11NO.C3H9NO/c1-12-2-4-13(5-3-12)14(18)16-8-6-15(7-9-16)10-11-17;1-11-3-5-12(6-4-11)13(16)15-9-7-14(2)8-10-15;1-9-2-4-10(5-3-9)12(15)13-7-6-11(14)8-13;1-7-4-5-8(9(11)6-7)10(2,3)12;1-8-5-4-6-9(7-8)10(2)3;1-7-2-3-9-8(6-7)4-5-10-9;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;2*1-8-7-5-3-2-4-6-7;1-5-3-7-6(2)8-4-5;1-5-2-3-6(7)8-4-5;1-5-3-6(2)7-4-5;1-6-3-2-5(7)4-6;1-4-2-3-5/h2-5,17H,6-11H2,1H3;3-6H,7-10H2,1-2H3;2-5,11,14H,6-8H2,1H3;4-6,12H,1-3H3;4-7H,1-3H3;2-3,6H,4-5H2,1H3;3*2-5H,1H3;2-5H,8H2,1H3;2-6,8H,1H3;2-6H,1H3;3-4H,1-2H3;2-4H,1H3,(H2,7,8);3-4H,1-2H3;5,7H,2-4H2,1H3;4-5H,2-3H2,1H3/t;;11-;;;;;;;;;;;;;5-;/m..1............1./s1
• InChIKey: FSLRFGHENXMJQP-ZKHVTCEWSA-N
• XLogP: 24.40
• TPSA: 308.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2267.07
LogP ≤ 5	24.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of anisole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-2,3-dihydro-1-benzofuran;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;N,N,3-trimethylaniline?

The IUPAC name of anisole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-2,3-dihydro-1-benzofuran;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;N,N,3-trimethylaniline (CID 158128386) is anisole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-2,3-dihydro-1-benzofuran;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;N,N,3-trimethylaniline.

What is the SMILES notation for anisole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-2,3-dihydro-1-benzofuran;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;N,N,3-trimethylaniline?

The canonical SMILES for anisole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-2,3-dihydro-1-benzofuran;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;N,N,3-trimethylaniline is CN1CC[C@@H](O)C1.CNCCO.CNc1ccccc1.COc1ccccc1.Cc1ccc(C(=O)N2CCN(C)CC2)cc1.Cc1ccc(C(=O)N2CCN(CCO)CC2)cc1.Cc1ccc(C(=O)N2CC[C@@H](O)C2)cc1.Cc1ccc(C(C)(C)O)c(F)c1.Cc1ccc(F)cc1.Cc1ccc(N)cc1.Cc1ccc(N)nc1.Cc1ccc2c(c1)CCO2.Cc1cccc(F)c1.Cc1cccc(N(C)C)c1.Cc1ccccc1F.Cc1cnc(C)nc1.Cc1csc(C)c1.

What is the InChIKey of anisole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-2,3-dihydro-1-benzofuran;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;N,N,3-trimethylaniline?

The InChIKey is FSLRFGHENXMJQP-ZKHVTCEWSA-N. The full InChI is InChI=1S/C14H20N2O2.C13H18N2O.C12H15NO2.C10H13FO.C9H13N.C9H10O.3C7H7F.2C7H9N.C7H8O.2C6H8N2.C6H8S.C5H11NO.C3H9NO/c1-12-2-4-13(5-3-12)14(18)16-8-6-15(7-9-16)10-11-17;1-11-3-5-12(6-4-11)13(16)15-9-7-14(2)8-10-15;1-9-2-4-10(5-3-9)12(15)13-7-6-11(14)8-13;1-7-4-5-8(9(11)6-7)10(2,3)12;1-8-5-4-6-9(7-8)10(2)3;1-7-2-3-9-8(6-7)4-5-10-9;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8;1-6-2-4-7(8)5-3-6;2*1-8-7-5-3-2-4-6-7;1-5-3-7-6(2)8-4-5;1-5-2-3-6(7)8-4-5;1-5-3-6(2)7-4-5;1-6-3-2-5(7)4-6;1-4-2-3-5/h2-5,17H,6-11H2,1H3;3-6H,7-10H2,1-2H3;2-5,11,14H,6-8H2,1H3;4-6,12H,1-3H3;4-7H,1-3H3;2-3,6H,4-5H2,1H3;3*2-5H,1H3;2-5H,8H2,1H3;2-6,8H,1H3;2-6H,1H3;3-4H,1-2H3;2-4H,1H3,(H2,7,8);3-4H,1-2H3;5,7H,2-4H2,1H3;4-5H,2-3H2,1H3/t;;11-;;;;;;;;;;;;;5-;/m..1............1./s1.

What are the key properties of anisole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-2,3-dihydro-1-benzofuran;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;N,N,3-trimethylaniline?

anisole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-2,3-dihydro-1-benzofuran;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;N,N,3-trimethylaniline has a molecular weight of 2267.07 g/mol, XLogP of 24.40, 11 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for anisole;2,5-dimethylpyrimidine;2,4-dimethylthiophene;1-fluoro-2-methylbenzene;1-fluoro-3-methylbenzene;1-fluoro-4-methylbenzene;2-(2-fluoro-4-methylphenyl)propan-2-ol;[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylphenyl)methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-(4-methylphenyl)methanone;2-(methylamino)ethanol;N-methylaniline;4-methylaniline;5-methyl-2,3-dihydro-1-benzofuran;(4-methylphenyl)-(4-methylpiperazin-1-yl)methanone;5-methylpyridin-2-amine;(3R)-1-methylpyrrolidin-3-ol;N,N,3-trimethylaniline is sourced from PubChem (CID 158128386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).