2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid

C₂₉H₃₆N₂O₃ — CID 142756096

About 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid

2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid (PubChem CID 142756096) has the molecular formula C₂₉H₃₆N₂O₃ and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid.

Molecular Properties

• Compound Name: 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid
• PubChem CID: 142756096
• Molecular Formula: C₂₉H₃₆N₂O₃
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.27
• IUPAC Name: 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid
• SMILES: Cc1ccc(-c2c(COc3c(C(=O)O)cc(C)c(C)c3C)c(C)nc(CC(C)C)c2CN)cc1
• InChI: InChI=1S/C29H36N2O3/c1-16(2)12-26-24(14-30)27(22-10-8-17(3)9-11-22)25(21(7)31-26)15-34-28-20(6)19(5)18(4)13-23(28)29(32)33/h8-11,13,16H,12,14-15,30H2,1-7H3,(H,32,33)
• InChIKey: JKTSCQPRAMFZSD-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 85.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid?

The IUPAC name of 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid (CID 142756096) is 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid.

What is the SMILES notation for 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid?

The canonical SMILES for 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid is Cc1ccc(-c2c(COc3c(C(=O)O)cc(C)c(C)c3C)c(C)nc(CC(C)C)c2CN)cc1.

What is the InChIKey of 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid?

The InChIKey is JKTSCQPRAMFZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-16(2)12-26-24(14-30)27(22-10-8-17(3)9-11-22)25(21(7)31-26)15-34-28-20(6)19(5)18(4)13-23(28)29(32)33/h8-11,13,16H,12,14-15,30H2,1-7H3,(H,32,33).

What are the key properties of 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid?

2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid has a molecular weight of 460.62 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid is sourced from PubChem (CID 142756096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142756096 — identifiers, structure, computed properties (public domain)

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