3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride

C5H12ClNO2 — CID 172746252

IUPAC3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride
SMILESCN([13CH3])CCC(=O)O.Cl
InChIInChI=1S/C5H11NO2.ClH/c1-6(2)4-3-5(7)8;/h3-4H2,1-2H3,(H,7,8);1H/i1+1;
InChIKeyJTNKXYWGZCNBCH-YTBWXGASSA-N
MW154.60 g/mol
LogP0.44
Rot. Bonds3

About 3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride

3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride (PubChem CID 172746252) has the molecular formula C5H12ClNO2 and a molecular weight of 154.60 g/mol. Its IUPAC name is 3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride
PubChem CID172746252
Molecular FormulaC5H12ClNO2
Molecular Weight154.60 g/mol
Exact Mass154.06
IUPAC Name3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride
SMILESCN([13CH3])CCC(=O)O.Cl
InChIInChI=1S/C5H11NO2.ClH/c1-6(2)4-3-5(7)8;/h3-4H2,1-2H3,(H,7,8);1H/i1+1;
InChIKeyJTNKXYWGZCNBCH-YTBWXGASSA-N
XLogP0.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.60
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-carboxyethyl(methyl)amino]propanoic acid;methane
CID 90204033
butanoic acid;N,N-dimethylpropan-1-amine
CID 173099179
4-(dimethylamino)butanoic acid;molecular chlorine
CID 174526336
3-[amino(methyl)amino]propanoic acid;ethane
CID 144503936
3-(dimethylamino)-N,N-dimethylpropanamide;hydrochloride
CID 146155865
3-[2-carboxyethyl(dimethylamino)amino]propanoic acid
CID 4178172
3-[carboxymethyl(methyl)amino]propanoic acid
CID 54557646
2-(dimethylamino)ethanol;hexanedioic acid
CID 159637742
4-(dimethylamino)-2-methylidenebutanoic acid;hydrochloride
CID 87206674
3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
CID 145349461
3-[2,2-dihydroxyethyl(methyl)amino]propanoic acid;hydrochloride
CID 175013118
6-(dimethylamino)-3-oxohexanoic acid
CID 174931957

Frequently Asked Questions

What is the IUPAC name of 3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride (CID 172746252) is 3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride is CN([13CH3])CCC(=O)O.Cl.
What is the InChIKey of 3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride?
The InChIKey is JTNKXYWGZCNBCH-YTBWXGASSA-N. The full InChI is InChI=1S/C5H11NO2.ClH/c1-6(2)4-3-5(7)8;/h3-4H2,1-2H3,(H,7,8);1H/i1+1;.
What are the key properties of 3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride?
3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride has a molecular weight of 154.60 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride is sourced from PubChem (CID 172746252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).