methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride

C24H30Cl2N2O3 — CID 90664828

About methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride

methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride (PubChem CID 90664828) has the molecular formula C24H30Cl2N2O3 and a molecular weight of 465.42 g/mol. Its IUPAC name is methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride.

Molecular Properties

• Compound Name: methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride
• PubChem CID: 90664828
• Molecular Formula: C24H30Cl2N2O3
• Molecular Weight: 465.42 g/mol
• Exact Mass: 464.16
• IUPAC Name: methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride
• SMILES: COC(=O)COc1ccc2nc(CC(C)C)c(CN)c(-c3ccc(C)cc3)c2c1.Cl.Cl
• InChI: InChI=1S/C24H28N2O3.2ClH/c1-15(2)11-22-20(13-25)24(17-7-5-16(3)6-8-17)19-12-18(9-10-21(19)26-22)29-14-23(27)28-4;;/h5-10,12,15H,11,13-14,25H2,1-4H3;2*1H
• InChIKey: FMALOFBHJGCJDT-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 74.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.42
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride?

The IUPAC name of methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride (CID 90664828) is methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride.

What is the SMILES notation for methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride?

The canonical SMILES for methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride is COC(=O)COc1ccc2nc(CC(C)C)c(CN)c(-c3ccc(C)cc3)c2c1.Cl.Cl.

What is the InChIKey of methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride?

The InChIKey is FMALOFBHJGCJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3.2ClH/c1-15(2)11-22-20(13-25)24(17-7-5-16(3)6-8-17)19-12-18(9-10-21(19)26-22)29-14-23(27)28-4;;/h5-10,12,15H,11,13-14,25H2,1-4H3;2*1H.

What are the key properties of methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride?

methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride has a molecular weight of 465.42 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetate;dihydrochloride is sourced from PubChem (CID 90664828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).