3,3,3-trideuterio-2-[4-(dimethylamino)phenyl]-2-(trideuteriomethyl)propanoic acid

C12H17NO2 — CID 131667761

IUPAC3,3,3-trideuterio-2-[4-(dimethylamino)phenyl]-2-(trideuteriomethyl)propanoic acid
SMILES[2H]C([2H])([2H])C(C(=O)O)(c1ccc(N(C)C)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C12H17NO2/c1-12(2,11(14)15)9-5-7-10(8-6-9)13(3)4/h5-8H,1-4H3,(H,14,15)/i1D3,2D3
InChIKeyAJVDJWZAIIWTRR-WFGJKAKNSA-N
MW213.31 g/mol
LogP2.11
Rot. Bonds5

About 3,3,3-trideuterio-2-[4-(dimethylamino)phenyl]-2-(trideuteriomethyl)propanoic acid

3,3,3-trideuterio-2-[4-(dimethylamino)phenyl]-2-(trideuteriomethyl)propanoic acid (PubChem CID 131667761) has the molecular formula C12H17NO2 and a molecular weight of 213.31 g/mol. Its IUPAC name is 3,3,3-trideuterio-2-[4-(dimethylamino)phenyl]-2-(trideuteriomethyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trideuterio-2-[4-(dimethylamino)phenyl]-2-(trideuteriomethyl)propanoic acid
PubChem CID131667761
Molecular FormulaC12H17NO2
Molecular Weight213.31 g/mol
Exact Mass213.16
IUPAC Name3,3,3-trideuterio-2-[4-(dimethylamino)phenyl]-2-(trideuteriomethyl)propanoic acid
SMILES[2H]C([2H])([2H])C(C(=O)O)(c1ccc(N(C)C)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C12H17NO2/c1-12(2,11(14)15)9-5-7-10(8-6-9)13(3)4/h5-8H,1-4H3,(H,14,15)/i1D3,2D3
InChIKeyAJVDJWZAIIWTRR-WFGJKAKNSA-N
XLogP2.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
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CID 70413233
2-(diethylamino)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 54880722
2-[acetyl(propan-2-yl)amino]-2-[4-(dimethylamino)phenyl]propanoic acid
CID 63703243
bis[bis[4-(dimethylamino)phenyl]-phenylmethyl] oxalate
CID 139713541
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CID 62226788
N-[4-(dimethylamino)phenyl]-2-methyl-2-(4-methylphenyl)propanamide
CID 113198132
2-[acetyl(ethyl)amino]-2-[4-(dimethylamino)phenyl]propanoic acid
CID 63701939
2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylpropanoic acid
CID 60965033
2-[4-(dimethylamino)phenyl]-2-(propylamino)propanoic acid
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2-[4-(dimethylamino)anilino]-2-methylpropanoic acid
CID 82127908

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trideuterio-2-[4-(dimethylamino)phenyl]-2-(trideuteriomethyl)propanoic acid?
The IUPAC name of 3,3,3-trideuterio-2-[4-(dimethylamino)phenyl]-2-(trideuteriomethyl)propanoic acid (CID 131667761) is 3,3,3-trideuterio-2-[4-(dimethylamino)phenyl]-2-(trideuteriomethyl)propanoic acid.
What is the SMILES notation for 3,3,3-trideuterio-2-[4-(dimethylamino)phenyl]-2-(trideuteriomethyl)propanoic acid?
The canonical SMILES for 3,3,3-trideuterio-2-[4-(dimethylamino)phenyl]-2-(trideuteriomethyl)propanoic acid is [2H]C([2H])([2H])C(C(=O)O)(c1ccc(N(C)C)cc1)C([2H])([2H])[2H].
What is the InChIKey of 3,3,3-trideuterio-2-[4-(dimethylamino)phenyl]-2-(trideuteriomethyl)propanoic acid?
The InChIKey is AJVDJWZAIIWTRR-WFGJKAKNSA-N. The full InChI is InChI=1S/C12H17NO2/c1-12(2,11(14)15)9-5-7-10(8-6-9)13(3)4/h5-8H,1-4H3,(H,14,15)/i1D3,2D3.
What are the key properties of 3,3,3-trideuterio-2-[4-(dimethylamino)phenyl]-2-(trideuteriomethyl)propanoic acid?
3,3,3-trideuterio-2-[4-(dimethylamino)phenyl]-2-(trideuteriomethyl)propanoic acid has a molecular weight of 213.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trideuterio-2-[4-(dimethylamino)phenyl]-2-(trideuteriomethyl)propanoic acid is sourced from PubChem (CID 131667761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).