3-methyl-2-(pyridin-2-ylmethylamino)butanoic acid;dihydrochloride

C11H18Cl2N2O2 — CID 42935482

IUPAC3-methyl-2-(pyridin-2-ylmethylamino)butanoic acid;dihydrochloride
SMILESCC(C)C(NCc1ccccn1)C(=O)O.Cl.Cl
InChIInChI=1S/C11H16N2O2.2ClH/c1-8(2)10(11(14)15)13-7-9-5-3-4-6-12-9;;/h3-6,8,10,13H,7H2,1-2H3,(H,14,15);2*1H
InChIKeyKMOGTWVIDSEYRW-UHFFFAOYSA-N
MW281.18 g/mol
LogP2.12
Rot. Bonds5

About 3-methyl-2-(pyridin-2-ylmethylamino)butanoic acid;dihydrochloride

3-methyl-2-(pyridin-2-ylmethylamino)butanoic acid;dihydrochloride (PubChem CID 42935482) has the molecular formula C11H18Cl2N2O2 and a molecular weight of 281.18 g/mol. Its IUPAC name is 3-methyl-2-(pyridin-2-ylmethylamino)butanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-methyl-2-(pyridin-2-ylmethylamino)butanoic acid;dihydrochloride
PubChem CID42935482
Molecular FormulaC11H18Cl2N2O2
Molecular Weight281.18 g/mol
Exact Mass280.07
IUPAC Name3-methyl-2-(pyridin-2-ylmethylamino)butanoic acid;dihydrochloride
SMILESCC(C)C(NCc1ccccn1)C(=O)O.Cl.Cl
InChIInChI=1S/C11H16N2O2.2ClH/c1-8(2)10(11(14)15)13-7-9-5-3-4-6-12-9;;/h3-6,8,10,13H,7H2,1-2H3,(H,14,15);2*1H
InChIKeyKMOGTWVIDSEYRW-UHFFFAOYSA-N
XLogP2.12
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(pyridin-2-ylmethylamino)butanoic acid;dihydrochloride?
The IUPAC name of 3-methyl-2-(pyridin-2-ylmethylamino)butanoic acid;dihydrochloride (CID 42935482) is 3-methyl-2-(pyridin-2-ylmethylamino)butanoic acid;dihydrochloride.
What is the SMILES notation for 3-methyl-2-(pyridin-2-ylmethylamino)butanoic acid;dihydrochloride?
The canonical SMILES for 3-methyl-2-(pyridin-2-ylmethylamino)butanoic acid;dihydrochloride is CC(C)C(NCc1ccccn1)C(=O)O.Cl.Cl.
What is the InChIKey of 3-methyl-2-(pyridin-2-ylmethylamino)butanoic acid;dihydrochloride?
The InChIKey is KMOGTWVIDSEYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2.2ClH/c1-8(2)10(11(14)15)13-7-9-5-3-4-6-12-9;;/h3-6,8,10,13H,7H2,1-2H3,(H,14,15);2*1H.
What are the key properties of 3-methyl-2-(pyridin-2-ylmethylamino)butanoic acid;dihydrochloride?
3-methyl-2-(pyridin-2-ylmethylamino)butanoic acid;dihydrochloride has a molecular weight of 281.18 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(pyridin-2-ylmethylamino)butanoic acid;dihydrochloride is sourced from PubChem (CID 42935482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).