2-(N-cyclobutyl-4-methylanilino)acetic acid

C13H17NO2 — CID 65059457

IUPAC2-(N-cyclobutyl-4-methylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)C2CCC2)cc1
InChIInChI=1S/C13H17NO2/c1-10-5-7-12(8-6-10)14(9-13(15)16)11-3-2-4-11/h5-8,11H,2-4,9H2,1H3,(H,15,16)
InChIKeyJWHSNLOZZUWGDW-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.44
Rot. Bonds4

About 2-(N-cyclobutyl-4-methylanilino)acetic acid

2-(N-cyclobutyl-4-methylanilino)acetic acid (PubChem CID 65059457) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-(N-cyclobutyl-4-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-cyclobutyl-4-methylanilino)acetic acid
PubChem CID65059457
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-(N-cyclobutyl-4-methylanilino)acetic acid
SMILESCc1ccc(N(CC(=O)O)C2CCC2)cc1
InChIInChI=1S/C13H17NO2/c1-10-5-7-12(8-6-10)14(9-13(15)16)11-3-2-4-11/h5-8,11H,2-4,9H2,1H3,(H,15,16)
InChIKeyJWHSNLOZZUWGDW-UHFFFAOYSA-N
XLogP2.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(N-cyclobutyl-4-methylanilino)acetic acid?
The IUPAC name of 2-(N-cyclobutyl-4-methylanilino)acetic acid (CID 65059457) is 2-(N-cyclobutyl-4-methylanilino)acetic acid.
What is the SMILES notation for 2-(N-cyclobutyl-4-methylanilino)acetic acid?
The canonical SMILES for 2-(N-cyclobutyl-4-methylanilino)acetic acid is Cc1ccc(N(CC(=O)O)C2CCC2)cc1.
What is the InChIKey of 2-(N-cyclobutyl-4-methylanilino)acetic acid?
The InChIKey is JWHSNLOZZUWGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-5-7-12(8-6-10)14(9-13(15)16)11-3-2-4-11/h5-8,11H,2-4,9H2,1H3,(H,15,16).
What are the key properties of 2-(N-cyclobutyl-4-methylanilino)acetic acid?
2-(N-cyclobutyl-4-methylanilino)acetic acid has a molecular weight of 219.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-cyclobutyl-4-methylanilino)acetic acid is sourced from PubChem (CID 65059457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).