2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid

C12H15NO4 — CID 15120645

IUPAC2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid
SMILESCN(C)c1ccc(CC(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H15NO4/c1-13(2)9-5-3-8(4-6-9)7-10(11(14)15)12(16)17/h3-6,10H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBSVVGBWOLYTDDQ-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.08
Rot. Bonds5

About 2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid

2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid (PubChem CID 15120645) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid
PubChem CID15120645
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid
SMILESCN(C)c1ccc(CC(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H15NO4/c1-13(2)9-5-3-8(4-6-9)7-10(11(14)15)12(16)17/h3-6,10H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBSVVGBWOLYTDDQ-UHFFFAOYSA-N
XLogP1.08
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 42079765
3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid
CID 69460954
2-cyclopropyl-3-[4-(dimethylamino)phenyl]propanoic acid
CID 170903926
(2R)-2-(acetylsulfanylmethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 129363581
2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 82141249
4-amino-5-[4-(dimethylamino)phenyl]pentanoic acid
CID 55154057
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
3-[4-(dimethylamino)phenyl]-N-hydroxy-2-methylpropanamide
CID 20684753
2-[(4-carboxyphenyl)methyl]propanedioic acid
CID 131857532
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
3-[4-(dimethylamino)phenyl]-2-(3-hydroxyphenyl)propanoic acid
CID 83955823
3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 82141019

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid (CID 15120645) is 2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid is CN(C)c1ccc(CC(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid?
The InChIKey is BSVVGBWOLYTDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-13(2)9-5-3-8(4-6-9)7-10(11(14)15)12(16)17/h3-6,10H,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid?
2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid has a molecular weight of 237.25 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 15120645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).