2-[4-(dimethylamino)phenyl]butanedioic acid

C12H15NO4 — CID 4670834

IUPAC2-[4-(dimethylamino)phenyl]butanedioic acid
SMILESCN(C)c1ccc(C(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H15NO4/c1-13(2)9-5-3-8(4-6-9)10(12(16)17)7-11(14)15/h3-6,10H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQTDCCOAJVWTMAV-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.40
Rot. Bonds5

About 2-[4-(dimethylamino)phenyl]butanedioic acid

2-[4-(dimethylamino)phenyl]butanedioic acid (PubChem CID 4670834) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]butanedioic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]butanedioic acid
PubChem CID4670834
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-[4-(dimethylamino)phenyl]butanedioic acid
SMILESCN(C)c1ccc(C(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H15NO4/c1-13(2)9-5-3-8(4-6-9)10(12(16)17)7-11(14)15/h3-6,10H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQTDCCOAJVWTMAV-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]butanedioic acid?
The IUPAC name of 2-[4-(dimethylamino)phenyl]butanedioic acid (CID 4670834) is 2-[4-(dimethylamino)phenyl]butanedioic acid.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]butanedioic acid?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]butanedioic acid is CN(C)c1ccc(C(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]butanedioic acid?
The InChIKey is QTDCCOAJVWTMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-13(2)9-5-3-8(4-6-9)10(12(16)17)7-11(14)15/h3-6,10H,7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[4-(dimethylamino)phenyl]butanedioic acid?
2-[4-(dimethylamino)phenyl]butanedioic acid has a molecular weight of 237.25 g/mol, XLogP of 1.40, 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]butanedioic acid is sourced from PubChem (CID 4670834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).