4-[(4-methylphenyl)methylamino]-4-oxobutanoic acid

C12H15NO3 — CID 756893

IUPAC4-[(4-methylphenyl)methylamino]-4-oxobutanoic acid
SMILESCc1ccc(CNC(=O)CCC(=O)O)cc1
InChIInChI=1S/C12H15NO3/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyZOFINSCQWDRGSZ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.48
Rot. Bonds5

About 4-[(4-methylphenyl)methylamino]-4-oxobutanoic acid

4-[(4-methylphenyl)methylamino]-4-oxobutanoic acid (PubChem CID 756893) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-methylphenyl)methylamino]-4-oxobutanoic acid
PubChem CID756893
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-[(4-methylphenyl)methylamino]-4-oxobutanoic acid
SMILESCc1ccc(CNC(=O)CCC(=O)O)cc1
InChIInChI=1S/C12H15NO3/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyZOFINSCQWDRGSZ-UHFFFAOYSA-N
XLogP1.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-methylphenyl)methylamino]-4-oxobutanoic acid (CID 756893) is 4-[(4-methylphenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-methylphenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-methylphenyl)methylamino]-4-oxobutanoic acid is Cc1ccc(CNC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is ZOFINSCQWDRGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(4-methylphenyl)methylamino]-4-oxobutanoic acid?
4-[(4-methylphenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 756893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).