5-(aminomethyl)-4-(4-chlorophenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride

C20H27Cl3N2O2 — CID 69447430

IUPAC5-(aminomethyl)-4-(4-chlorophenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride
SMILESCC(C)Cc1nc(C(C)C)c(C(=O)O)c(-c2ccc(Cl)cc2)c1CN.Cl.Cl
InChIInChI=1S/C20H25ClN2O2.2ClH/c1-11(2)9-16-15(10-22)17(13-5-7-14(21)8-6-13)18(20(24)25)19(23-16)12(3)4;;/h5-8,11-12H,9-10,22H2,1-4H3,(H,24,25);2*1H
InChIKeyJPIDRMWFNOVYEE-UHFFFAOYSA-N
MW433.81 g/mol
LogP5.72
Rot. Bonds6

About 5-(aminomethyl)-4-(4-chlorophenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride

5-(aminomethyl)-4-(4-chlorophenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride (PubChem CID 69447430) has the molecular formula C20H27Cl3N2O2 and a molecular weight of 433.81 g/mol. Its IUPAC name is 5-(aminomethyl)-4-(4-chlorophenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-4-(4-chlorophenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride
PubChem CID69447430
Molecular FormulaC20H27Cl3N2O2
Molecular Weight433.81 g/mol
Exact Mass432.11
IUPAC Name5-(aminomethyl)-4-(4-chlorophenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride
SMILESCC(C)Cc1nc(C(C)C)c(C(=O)O)c(-c2ccc(Cl)cc2)c1CN.Cl.Cl
InChIInChI=1S/C20H25ClN2O2.2ClH/c1-11(2)9-16-15(10-22)17(13-5-7-14(21)8-6-13)18(20(24)25)19(23-16)12(3)4;;/h5-8,11-12H,9-10,22H2,1-4H3,(H,24,25);2*1H
InChIKeyJPIDRMWFNOVYEE-UHFFFAOYSA-N
XLogP5.72
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.81
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-4-(4-chlorophenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride?
The IUPAC name of 5-(aminomethyl)-4-(4-chlorophenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride (CID 69447430) is 5-(aminomethyl)-4-(4-chlorophenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for 5-(aminomethyl)-4-(4-chlorophenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for 5-(aminomethyl)-4-(4-chlorophenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride is CC(C)Cc1nc(C(C)C)c(C(=O)O)c(-c2ccc(Cl)cc2)c1CN.Cl.Cl.
What is the InChIKey of 5-(aminomethyl)-4-(4-chlorophenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride?
The InChIKey is JPIDRMWFNOVYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2.2ClH/c1-11(2)9-16-15(10-22)17(13-5-7-14(21)8-6-13)18(20(24)25)19(23-16)12(3)4;;/h5-8,11-12H,9-10,22H2,1-4H3,(H,24,25);2*1H.
What are the key properties of 5-(aminomethyl)-4-(4-chlorophenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride?
5-(aminomethyl)-4-(4-chlorophenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride has a molecular weight of 433.81 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-4-(4-chlorophenyl)-6-(2-methylpropyl)-2-propan-2-ylpyridine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 69447430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).