5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylic acid;dihydrochloride

C22H32Cl2N2O2 — CID 51051136

IUPAC5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylic acid;dihydrochloride
SMILESCCCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1C(=O)O.Cl.Cl
InChIInChI=1S/C22H30N2O2.2ClH/c1-6-7-17-20(21(25)26)19(15-10-8-14(2)9-11-15)16(13-23)18(24-17)12-22(3,4)5;;/h8-11H,6-7,12-13,23H2,1-5H3,(H,25,26);2*1H
InChIKeyZFIFJZLQHGQNLD-UHFFFAOYSA-N
MW427.42 g/mol
LogP5.60
Rot. Bonds6

About 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylic acid;dihydrochloride

5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylic acid;dihydrochloride (PubChem CID 51051136) has the molecular formula C22H32Cl2N2O2 and a molecular weight of 427.42 g/mol. Its IUPAC name is 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylic acid;dihydrochloride
PubChem CID51051136
Molecular FormulaC22H32Cl2N2O2
Molecular Weight427.42 g/mol
Exact Mass426.18
IUPAC Name5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylic acid;dihydrochloride
SMILESCCCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1C(=O)O.Cl.Cl
InChIInChI=1S/C22H30N2O2.2ClH/c1-6-7-17-20(21(25)26)19(15-10-8-14(2)9-11-15)16(13-23)18(24-17)12-22(3,4)5;;/h8-11H,6-7,12-13,23H2,1-5H3,(H,25,26);2*1H
InChIKeyZFIFJZLQHGQNLD-UHFFFAOYSA-N
XLogP5.60
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylic acid;dihydrochloride?
The IUPAC name of 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylic acid;dihydrochloride (CID 51051136) is 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylic acid;dihydrochloride is CCCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1C(=O)O.Cl.Cl.
What is the InChIKey of 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylic acid;dihydrochloride?
The InChIKey is ZFIFJZLQHGQNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2.2ClH/c1-6-7-17-20(21(25)26)19(15-10-8-14(2)9-11-15)16(13-23)18(24-17)12-22(3,4)5;;/h8-11H,6-7,12-13,23H2,1-5H3,(H,25,26);2*1H.
What are the key properties of 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylic acid;dihydrochloride?
5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylic acid;dihydrochloride has a molecular weight of 427.42 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 51051136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).