2-(N-methyl-4-propylanilino)butanedioic acid

C14H19NO4 — CID 115144318

IUPAC2-(N-methyl-4-propylanilino)butanedioic acid
SMILESCCCc1ccc(N(C)C(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-3-4-10-5-7-11(8-6-10)15(2)12(14(18)19)9-13(16)17/h5-8,12H,3-4,9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPSUKDWCQEGKRSM-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.00
Rot. Bonds7

About 2-(N-methyl-4-propylanilino)butanedioic acid

2-(N-methyl-4-propylanilino)butanedioic acid (PubChem CID 115144318) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(N-methyl-4-propylanilino)butanedioic acid.

Molecular Properties

Compound Name2-(N-methyl-4-propylanilino)butanedioic acid
PubChem CID115144318
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-(N-methyl-4-propylanilino)butanedioic acid
SMILESCCCc1ccc(N(C)C(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-3-4-10-5-7-11(8-6-10)15(2)12(14(18)19)9-13(16)17/h5-8,12H,3-4,9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPSUKDWCQEGKRSM-UHFFFAOYSA-N
XLogP2.00
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.00
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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Related Compounds

2-(4-methoxy-N-methylanilino)butanedioic acid
CID 115144312
methyl-(4-propylphenyl)carbamic acid
CID 115170704
3-(diethylamino)-4-(4-propylphenyl)butanoic acid
CID 82352486
2-methyl-4-(N-methyl-4-propylanilino)butanoic acid
CID 115220616
3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid
CID 115250258
4-amino-2-(N-methylanilino)-4-oxobutanoic acid
CID 175035454
(3R)-3-amino-3-(4-propylphenyl)propanoic acid
CID 95997919
2-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 133150282
2-(3-methoxy-N-methylanilino)butanedioic acid
CID 115144348
2-(2-bromo-N-methylanilino)butanedioic acid
CID 115144355
3-(N-methylanilino)butanoic acid
CID 72755664
2-(4-propylphenyl)propanoic acid
CID 14880971

Frequently Asked Questions

What is the IUPAC name of 2-(N-methyl-4-propylanilino)butanedioic acid?
The IUPAC name of 2-(N-methyl-4-propylanilino)butanedioic acid (CID 115144318) is 2-(N-methyl-4-propylanilino)butanedioic acid.
What is the SMILES notation for 2-(N-methyl-4-propylanilino)butanedioic acid?
The canonical SMILES for 2-(N-methyl-4-propylanilino)butanedioic acid is CCCc1ccc(N(C)C(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-(N-methyl-4-propylanilino)butanedioic acid?
The InChIKey is PSUKDWCQEGKRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-4-10-5-7-11(8-6-10)15(2)12(14(18)19)9-13(16)17/h5-8,12H,3-4,9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-(N-methyl-4-propylanilino)butanedioic acid?
2-(N-methyl-4-propylanilino)butanedioic acid has a molecular weight of 265.31 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methyl-4-propylanilino)butanedioic acid is sourced from PubChem (CID 115144318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).