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

C23H28Cl2N2O3 — CID 68828690

IUPAC2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(OCC(=O)O)cc23)cc1.Cl.Cl
InChIInChI=1S/C23H26N2O3.2ClH/c1-14(2)10-21-19(12-24)23(16-6-4-15(3)5-7-16)18-11-17(28-13-22(26)27)8-9-20(18)25-21;;/h4-9,11,14H,10,12-13,24H2,1-3H3,(H,26,27);2*1H
InChIKeyYJCRWAZGBIAJLZ-UHFFFAOYSA-N
MW451.39 g/mol
LogP5.17
Rot. Bonds7

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

2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride (PubChem CID 68828690) has the molecular formula C23H28Cl2N2O3 and a molecular weight of 451.39 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride
PubChem CID68828690
Molecular FormulaC23H28Cl2N2O3
Molecular Weight451.39 g/mol
Exact Mass450.15
IUPAC Name2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(OCC(=O)O)cc23)cc1.Cl.Cl
InChIInChI=1S/C23H26N2O3.2ClH/c1-14(2)10-21-19(12-24)23(16-6-4-15(3)5-7-16)18-11-17(28-13-22(26)27)8-9-20(18)25-21;;/h4-9,11,14H,10,12-13,24H2,1-3H3,(H,26,27);2*1H
InChIKeyYJCRWAZGBIAJLZ-UHFFFAOYSA-N
XLogP5.17
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride?
The IUPAC name of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride (CID 68828690) is 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride.
What is the SMILES notation for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride?
The canonical SMILES for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(OCC(=O)O)cc23)cc1.Cl.Cl.
What is the InChIKey of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride?
The InChIKey is YJCRWAZGBIAJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3.2ClH/c1-14(2)10-21-19(12-24)23(16-6-4-15(3)5-7-16)18-11-17(28-13-22(26)27)8-9-20(18)25-21;;/h4-9,11,14H,10,12-13,24H2,1-3H3,(H,26,27);2*1H.
What are the key properties of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride?
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride has a molecular weight of 451.39 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-6-yl]oxyacetic acid;dihydrochloride is sourced from PubChem (CID 68828690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).