3-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]benzoic acid;dihydrochloride

C24H28Cl2N2O2 — CID 69445220

IUPAC3-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]benzoic acid;dihydrochloride
SMILESCc1ccc(-c2cc(-c3cccc(C(=O)O)c3)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIInChI=1S/C24H26N2O2.2ClH/c1-15(2)11-23-21(14-25)20(17-9-7-16(3)8-10-17)13-22(26-23)18-5-4-6-19(12-18)24(27)28;;/h4-10,12-13,15H,11,14,25H2,1-3H3,(H,27,28);2*1H
InChIKeyMMSZWWYHCCDZLW-UHFFFAOYSA-N
MW447.41 g/mol
LogP5.92
Rot. Bonds6

About 3-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]benzoic acid;dihydrochloride

3-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]benzoic acid;dihydrochloride (PubChem CID 69445220) has the molecular formula C24H28Cl2N2O2 and a molecular weight of 447.41 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]benzoic acid;dihydrochloride
PubChem CID69445220
Molecular FormulaC24H28Cl2N2O2
Molecular Weight447.41 g/mol
Exact Mass446.15
IUPAC Name3-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]benzoic acid;dihydrochloride
SMILESCc1ccc(-c2cc(-c3cccc(C(=O)O)c3)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIInChI=1S/C24H26N2O2.2ClH/c1-15(2)11-23-21(14-25)20(17-9-7-16(3)8-10-17)13-22(26-23)18-5-4-6-19(12-18)24(27)28;;/h4-10,12-13,15H,11,14,25H2,1-3H3,(H,27,28);2*1H
InChIKeyMMSZWWYHCCDZLW-UHFFFAOYSA-N
XLogP5.92
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]benzoic acid;dihydrochloride?
The IUPAC name of 3-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]benzoic acid;dihydrochloride (CID 69445220) is 3-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]benzoic acid;dihydrochloride.
What is the SMILES notation for 3-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]benzoic acid;dihydrochloride?
The canonical SMILES for 3-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]benzoic acid;dihydrochloride is Cc1ccc(-c2cc(-c3cccc(C(=O)O)c3)nc(CC(C)C)c2CN)cc1.Cl.Cl.
What is the InChIKey of 3-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]benzoic acid;dihydrochloride?
The InChIKey is MMSZWWYHCCDZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2.2ClH/c1-15(2)11-23-21(14-25)20(17-9-7-16(3)8-10-17)13-22(26-23)18-5-4-6-19(12-18)24(27)28;;/h4-10,12-13,15H,11,14,25H2,1-3H3,(H,27,28);2*1H.
What are the key properties of 3-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]benzoic acid;dihydrochloride?
3-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]benzoic acid;dihydrochloride has a molecular weight of 447.41 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 69445220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).