2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-propylbenzoic acid;dihydrochloride

C29H30Cl2N2O3 — CID 69496405

About 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-propylbenzoic acid;dihydrochloride

2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-propylbenzoic acid;dihydrochloride (PubChem CID 69496405) has the molecular formula C29H30Cl2N2O3 and a molecular weight of 525.48 g/mol. Its IUPAC name is 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-propylbenzoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-propylbenzoic acid;dihydrochloride
• PubChem CID: 69496405
• Molecular Formula: C29H30Cl2N2O3
• Molecular Weight: 525.48 g/mol
• Exact Mass: 524.16
• IUPAC Name: 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-propylbenzoic acid;dihydrochloride
• SMILES: CCCc1ccc(-c2cccc(Oc3cc(C)cc(-c4cccc(CN)c4)c3)n2)c(C(=O)O)c1.Cl.Cl
• InChI: InChI=1S/C29H28N2O3.2ClH/c1-3-6-20-11-12-25(26(16-20)29(32)33)27-9-5-10-28(31-27)34-24-14-19(2)13-23(17-24)22-8-4-7-21(15-22)18-30;;/h4-5,7-17H,3,6,18,30H2,1-2H3,(H,32,33);2*1H
• InChIKey: SNMVTJXAROFBJG-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 85.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-propylbenzoic acid;dihydrochloride?

The IUPAC name of 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-propylbenzoic acid;dihydrochloride (CID 69496405) is 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-propylbenzoic acid;dihydrochloride.

What is the SMILES notation for 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-propylbenzoic acid;dihydrochloride?

The canonical SMILES for 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-propylbenzoic acid;dihydrochloride is CCCc1ccc(-c2cccc(Oc3cc(C)cc(-c4cccc(CN)c4)c3)n2)c(C(=O)O)c1.Cl.Cl.

What is the InChIKey of 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-propylbenzoic acid;dihydrochloride?

The InChIKey is SNMVTJXAROFBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3.2ClH/c1-3-6-20-11-12-25(26(16-20)29(32)33)27-9-5-10-28(31-27)34-24-14-19(2)13-23(17-24)22-8-4-7-21(15-22)18-30;;/h4-5,7-17H,3,6,18,30H2,1-2H3,(H,32,33);2*1H.

What are the key properties of 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-propylbenzoic acid;dihydrochloride?

2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-propylbenzoic acid;dihydrochloride has a molecular weight of 525.48 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]-5-propylbenzoic acid;dihydrochloride is sourced from PubChem (CID 69496405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).