2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid

C26H29FN2O3 — CID 121347699

About 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid

2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid (PubChem CID 121347699) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
• PubChem CID: 121347699
• Molecular Formula: C26H29FN2O3
• Molecular Weight: 436.53 g/mol
• Exact Mass: 436.22
• IUPAC Name: 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
• SMILES: CC(C)Nc1cc(COc2ccccc2CC(=O)O)cc(-c2cccc(C(C)N)c2F)c1
• InChI: InChI=1S/C26H29FN2O3/c1-16(2)29-21-12-18(15-32-24-10-5-4-7-19(24)14-25(30)31)11-20(13-21)23-9-6-8-22(17(3)28)26(23)27/h4-13,16-17,29H,14-15,28H2,1-3H3,(H,30,31)
• InChIKey: AFTQTFUTQKYKQG-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 84.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.53
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid (CID 121347699) is 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid is CC(C)Nc1cc(COc2ccccc2CC(=O)O)cc(-c2cccc(C(C)N)c2F)c1.

What is the InChIKey of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid?

The InChIKey is AFTQTFUTQKYKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-16(2)29-21-12-18(15-32-24-10-5-4-7-19(24)14-25(30)31)11-20(13-21)23-9-6-8-22(17(3)28)26(23)27/h4-13,16-17,29H,14-15,28H2,1-3H3,(H,30,31).

What are the key properties of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid?

2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 436.53 g/mol, XLogP of 5.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 121347699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).