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

C22H32Cl2N2O2 — CID 51051236

IUPAC5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)(C)C)nc(C(C)C)c2C(=O)O)cc1.Cl.Cl
InChIInChI=1S/C22H30N2O2.2ClH/c1-13(2)20-19(21(25)26)18(15-9-7-14(3)8-10-15)16(12-23)17(24-20)11-22(4,5)6;;/h7-10,13H,11-12,23H2,1-6H3,(H,25,26);2*1H
InChIKeyDLBVJRNLCSQAQF-UHFFFAOYSA-N
MW427.42 g/mol
LogP5.77
Rot. Bonds5

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

5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride (PubChem CID 51051236) 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-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride
PubChem CID51051236
Molecular FormulaC22H32Cl2N2O2
Molecular Weight427.42 g/mol
Exact Mass426.18
IUPAC Name5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)(C)C)nc(C(C)C)c2C(=O)O)cc1.Cl.Cl
InChIInChI=1S/C22H30N2O2.2ClH/c1-13(2)20-19(21(25)26)18(15-9-7-14(3)8-10-15)16(12-23)17(24-20)11-22(4,5)6;;/h7-10,13H,11-12,23H2,1-6H3,(H,25,26);2*1H
InChIKeyDLBVJRNLCSQAQF-UHFFFAOYSA-N
XLogP5.77
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

2-Methyl-6-phenylpyridine-3-carboxylic acid
CID 822960
5-(Aminomethyl)-2-Methyl-4-(4-Methylphenyl)-6-(2-Methylpropyl)pyridine-3-Carboxic Acid
CID 11220682
5-(Azaniumylmethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylate
CID 72200281
3-[5-(Aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]propanoic acid;dihydrochloride
CID 51050450
5-(Aminomethyl)-2-methyl-4-(4-methylphenyl)-6-propylpyridine-3-carboxylic acid;dihydrochloride
CID 51051127
5-(Aminomethyl)-6-butyl-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride
CID 51051129
5-(Aminomethyl)-6-isobutyl-2-methyl-4-(4-methylphenyl)nicotinic acid dihydrochloride
CID 51051131
5-(Aminomethyl)-2-methyl-4-(4-methylphenyl)-6-neopentylnicotinic acid dihydrochloride
CID 51051132
5-(Aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride
CID 51051134
5-(Aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propylpyridine-3-carboxylic acid;dihydrochloride
CID 51051136
5-(Aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-(2-methylpropyl)pyridine-3-carboxylic acid;dihydrochloride
CID 51051238
5-(Aminomethyl)-2-benzyl-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride
CID 51051240

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride?
The IUPAC name of 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride (CID 51051236) is 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(C(C)C)c2C(=O)O)cc1.Cl.Cl.
What is the InChIKey of 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride?
The InChIKey is DLBVJRNLCSQAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2.2ClH/c1-13(2)20-19(21(25)26)18(15-9-7-14(3)8-10-15)16(12-23)17(24-20)11-22(4,5)6;;/h7-10,13H,11-12,23H2,1-6H3,(H,25,26);2*1H.
What are the key properties of 5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride?
5-(aminomethyl)-6-(2,2-dimethylpropyl)-4-(4-methylphenyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride has a molecular weight of 427.42 g/mol, XLogP of 5.77, 5 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-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 51051236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).