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

C20H28Cl2N2O2 — CID 51051132

IUPAC5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)(C)C)nc(C)c2C(=O)O)cc1.Cl.Cl
InChIInChI=1S/C20H26N2O2.2ClH/c1-12-6-8-14(9-7-12)18-15(11-21)16(10-20(3,4)5)22-13(2)17(18)19(23)24;;/h6-9H,10-11,21H2,1-5H3,(H,23,24);2*1H
InChIKeyGWRKOEVYPVTJGN-UHFFFAOYSA-N
MW399.36 g/mol
LogP4.95
Rot. Bonds4

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

5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride (PubChem CID 51051132) has the molecular formula C20H28Cl2N2O2 and a molecular weight of 399.36 g/mol. Its IUPAC name is 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride
PubChem CID51051132
Molecular FormulaC20H28Cl2N2O2
Molecular Weight399.36 g/mol
Exact Mass398.15
IUPAC Name5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)(C)C)nc(C)c2C(=O)O)cc1.Cl.Cl
InChIInChI=1S/C20H26N2O2.2ClH/c1-12-6-8-14(9-7-12)18-15(11-21)16(10-20(3,4)5)22-13(2)17(18)19(23)24;;/h6-9H,10-11,21H2,1-5H3,(H,23,24);2*1H
InChIKeyGWRKOEVYPVTJGN-UHFFFAOYSA-N
XLogP4.95
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 54.95
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)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride?
The IUPAC name of 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride (CID 51051132) is 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)(C)C)nc(C)c2C(=O)O)cc1.Cl.Cl.
What is the InChIKey of 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride?
The InChIKey is GWRKOEVYPVTJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2.2ClH/c1-12-6-8-14(9-7-12)18-15(11-21)16(10-20(3,4)5)22-13(2)17(18)19(23)24;;/h6-9H,10-11,21H2,1-5H3,(H,23,24);2*1H.
What are the key properties of 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride?
5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride has a molecular weight of 399.36 g/mol, XLogP of 4.95, 4 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)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 51051132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).