3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]propanoic acid;dihydrochloride

C21H30Cl2N2O2 — CID 51050450

IUPAC3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]propanoic acid;dihydrochloride
SMILESCc1ccc(-c2c(CCC(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIInChI=1S/C21H28N2O2.2ClH/c1-13(2)11-19-18(12-22)21(16-7-5-14(3)6-8-16)17(15(4)23-19)9-10-20(24)25;;/h5-8,13H,9-12,22H2,1-4H3,(H,24,25);2*1H
InChIKeyRNZHKOYTRIJRIX-UHFFFAOYSA-N
MW413.39 g/mol
LogP4.88
Rot. Bonds7

About 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]propanoic acid;dihydrochloride

3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]propanoic acid;dihydrochloride (PubChem CID 51050450) has the molecular formula C21H30Cl2N2O2 and a molecular weight of 413.39 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]propanoic acid;dihydrochloride
PubChem CID51050450
Molecular FormulaC21H30Cl2N2O2
Molecular Weight413.39 g/mol
Exact Mass412.17
IUPAC Name3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]propanoic acid;dihydrochloride
SMILESCc1ccc(-c2c(CCC(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIInChI=1S/C21H28N2O2.2ClH/c1-13(2)11-19-18(12-22)21(16-7-5-14(3)6-8-16)17(15(4)23-19)9-10-20(24)25;;/h5-8,13H,9-12,22H2,1-4H3,(H,24,25);2*1H
InChIKeyRNZHKOYTRIJRIX-UHFFFAOYSA-N
XLogP4.88
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]propanoic acid;dihydrochloride?
The IUPAC name of 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]propanoic acid;dihydrochloride (CID 51050450) is 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]propanoic acid;dihydrochloride is Cc1ccc(-c2c(CCC(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl.
What is the InChIKey of 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]propanoic acid;dihydrochloride?
The InChIKey is RNZHKOYTRIJRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2.2ClH/c1-13(2)11-19-18(12-22)21(16-7-5-14(3)6-8-16)17(15(4)23-19)9-10-20(24)25;;/h5-8,13H,9-12,22H2,1-4H3,(H,24,25);2*1H.
What are the key properties of 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]propanoic acid;dihydrochloride?
3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]propanoic acid;dihydrochloride has a molecular weight of 413.39 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 51050450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).