6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid

C26H28FN3O6S — CID 146454073

About 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid

6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid (PubChem CID 146454073) has the molecular formula C26H28FN3O6S and a molecular weight of 529.59 g/mol. Its IUPAC name is 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid
• PubChem CID: 146454073
• Molecular Formula: C26H28FN3O6S
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.17
• IUPAC Name: 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid
• SMILES: COc1cccc(CNc2nc3ccc(OCC(=CF)CN)cc3o2)c1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C19H20FN3O3.C7H8O3S/c1-24-15-4-2-3-13(7-15)11-22-19-23-17-6-5-16(8-18(17)26-19)25-12-14(9-20)10-21;1-6-2-4-7(5-3-6)11(8,9)10/h2-9H,10-12,21H2,1H3,(H,22,23);2-5H,1H3,(H,8,9,10)
• InChIKey: GZHHWYLYJXHPHH-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 136.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid?

The IUPAC name of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid (CID 146454073) is 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid.

What is the SMILES notation for 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid?

The canonical SMILES for 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid is COc1cccc(CNc2nc3ccc(OCC(=CF)CN)cc3o2)c1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid?

The InChIKey is GZHHWYLYJXHPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3.C7H8O3S/c1-24-15-4-2-3-13(7-15)11-22-19-23-17-6-5-16(8-18(17)26-19)25-12-14(9-20)10-21;1-6-2-4-7(5-3-6)11(8,9)10/h2-9H,10-12,21H2,1H3,(H,22,23);2-5H,1H3,(H,8,9,10).

What are the key properties of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid?

6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid has a molecular weight of 529.59 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 146454073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).