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

C20H28Cl2N2O2 — CID 51051329

IUPAC2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetic acid;dihydrochloride
SMILESCc1ccc(-c2c(CC(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIInChI=1S/C20H26N2O2.2ClH/c1-12(2)9-18-17(11-21)20(15-7-5-13(3)6-8-15)16(10-19(23)24)14(4)22-18;;/h5-8,12H,9-11,21H2,1-4H3,(H,23,24);2*1H
InChIKeyCYUDJKVYDLBZRK-UHFFFAOYSA-N
MW399.36 g/mol
LogP4.49
Rot. Bonds6

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

2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetic acid;dihydrochloride (PubChem CID 51051329) has the molecular formula C20H28Cl2N2O2 and a molecular weight of 399.36 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetic acid;dihydrochloride
PubChem CID51051329
Molecular FormulaC20H28Cl2N2O2
Molecular Weight399.36 g/mol
Exact Mass398.15
IUPAC Name2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetic acid;dihydrochloride
SMILESCc1ccc(-c2c(CC(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIInChI=1S/C20H26N2O2.2ClH/c1-12(2)9-18-17(11-21)20(15-7-5-13(3)6-8-15)16(10-19(23)24)14(4)22-18;;/h5-8,12H,9-11,21H2,1-4H3,(H,23,24);2*1H
InChIKeyCYUDJKVYDLBZRK-UHFFFAOYSA-N
XLogP4.49
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetic acid;dihydrochloride?
The IUPAC name of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetic acid;dihydrochloride (CID 51051329) is 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetic acid;dihydrochloride is Cc1ccc(-c2c(CC(=O)O)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl.
What is the InChIKey of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetic acid;dihydrochloride?
The InChIKey is CYUDJKVYDLBZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2.2ClH/c1-12(2)9-18-17(11-21)20(15-7-5-13(3)6-8-15)16(10-19(23)24)14(4)22-18;;/h5-8,12H,9-11,21H2,1-4H3,(H,23,24);2*1H.
What are the key properties of 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetic acid;dihydrochloride?
2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetic acid;dihydrochloride has a molecular weight of 399.36 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetic acid;dihydrochloride is sourced from PubChem (CID 51051329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).