4-[(4-nonylphenyl)methylamino]butanoic acid

C20H33NO2 — CID 10236683

IUPAC4-[(4-nonylphenyl)methylamino]butanoic acid
SMILESCCCCCCCCCc1ccc(CNCCCC(=O)O)cc1
InChIInChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-10-18-12-14-19(15-13-18)17-21-16-9-11-20(22)23/h12-15,21H,2-11,16-17H2,1H3,(H,22,23)
InChIKeyNEAYDTITWAMODK-UHFFFAOYSA-N
MW319.49 g/mol
LogP4.93
Rot. Bonds14

About 4-[(4-nonylphenyl)methylamino]butanoic acid

4-[(4-nonylphenyl)methylamino]butanoic acid (PubChem CID 10236683) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 4-[(4-nonylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-nonylphenyl)methylamino]butanoic acid
PubChem CID10236683
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name4-[(4-nonylphenyl)methylamino]butanoic acid
SMILESCCCCCCCCCc1ccc(CNCCCC(=O)O)cc1
InChIInChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-10-18-12-14-19(15-13-18)17-21-16-9-11-20(22)23/h12-15,21H,2-11,16-17H2,1H3,(H,22,23)
InChIKeyNEAYDTITWAMODK-UHFFFAOYSA-N
XLogP4.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-nonylphenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(4-nonylphenyl)methylamino]butanoic acid (CID 10236683) is 4-[(4-nonylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-nonylphenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(4-nonylphenyl)methylamino]butanoic acid is CCCCCCCCCc1ccc(CNCCCC(=O)O)cc1.
What is the InChIKey of 4-[(4-nonylphenyl)methylamino]butanoic acid?
The InChIKey is NEAYDTITWAMODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-10-18-12-14-19(15-13-18)17-21-16-9-11-20(22)23/h12-15,21H,2-11,16-17H2,1H3,(H,22,23).
What are the key properties of 4-[(4-nonylphenyl)methylamino]butanoic acid?
4-[(4-nonylphenyl)methylamino]butanoic acid has a molecular weight of 319.49 g/mol, XLogP of 4.93, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nonylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 10236683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).