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

C21H30Cl2N2O2 — CID 51051134

IUPAC5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride
SMILESCCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1C(=O)O.Cl.Cl
InChIInChI=1S/C21H28N2O2.2ClH/c1-6-16-19(20(24)25)18(14-9-7-13(2)8-10-14)15(12-22)17(23-16)11-21(3,4)5;;/h7-10H,6,11-12,22H2,1-5H3,(H,24,25);2*1H
InChIKeySEENYTTYGNXKDB-UHFFFAOYSA-N
MW413.39 g/mol
LogP5.21
Rot. Bonds5

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

5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride (PubChem CID 51051134) has the molecular formula C21H30Cl2N2O2 and a molecular weight of 413.39 g/mol. Its IUPAC name is 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride
PubChem CID51051134
Molecular FormulaC21H30Cl2N2O2
Molecular Weight413.39 g/mol
Exact Mass412.17
IUPAC Name5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride
SMILESCCc1nc(CC(C)(C)C)c(CN)c(-c2ccc(C)cc2)c1C(=O)O.Cl.Cl
InChIInChI=1S/C21H28N2O2.2ClH/c1-6-16-19(20(24)25)18(14-9-7-13(2)8-10-14)15(12-22)17(23-16)11-21(3,4)5;;/h7-10H,6,11-12,22H2,1-5H3,(H,24,25);2*1H
InChIKeySEENYTTYGNXKDB-UHFFFAOYSA-N
XLogP5.21
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 55.21
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-ethyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride?
The IUPAC name of 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride (CID 51051134) is 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride is CCc1nc(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)-2-ethyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride?
The InChIKey is SEENYTTYGNXKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2.2ClH/c1-6-16-19(20(24)25)18(14-9-7-13(2)8-10-14)15(12-22)17(23-16)11-21(3,4)5;;/h7-10H,6,11-12,22H2,1-5H3,(H,24,25);2*1H.
What are the key properties of 5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride?
5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride has a molecular weight of 413.39 g/mol, XLogP of 5.21, 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)-2-ethyl-4-(4-methylphenyl)pyridine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 51051134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).