4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid

C15H23NO3 — CID 115218601

IUPAC4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid
SMILESCOc1ccc(C(C)C)cc1CNCCCC(=O)O
InChIInChI=1S/C15H23NO3/c1-11(2)12-6-7-14(19-3)13(9-12)10-16-8-4-5-15(17)18/h6-7,9,11,16H,4-5,8,10H2,1-3H3,(H,17,18)
InChIKeyJQGZJDKNOSELLT-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.77
Rot. Bonds8

About 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid

4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid (PubChem CID 115218601) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid
PubChem CID115218601
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid
SMILESCOc1ccc(C(C)C)cc1CNCCCC(=O)O
InChIInChI=1S/C15H23NO3/c1-11(2)12-6-7-14(19-3)13(9-12)10-16-8-4-5-15(17)18/h6-7,9,11,16H,4-5,8,10H2,1-3H3,(H,17,18)
InChIKeyJQGZJDKNOSELLT-UHFFFAOYSA-N
XLogP2.77
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butan-2-one
CID 115235635
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831
2-amino-3-[(2-methoxy-5-propan-2-ylphenyl)methylamino]propanoic acid
CID 115240663
4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
CID 60782759
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide
CID 115167836
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 110780628
[(2-methoxy-5-propan-2-ylphenyl)methylamino]methanethiol
CID 115227896
4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid
CID 122035882
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-(methylamino)propanamide
CID 115153227
3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 43112090
2-hydroxy-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]acetamide
CID 94687136
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2-sulfanylacetamide
CID 115167149

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid (CID 115218601) is 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid is COc1ccc(C(C)C)cc1CNCCCC(=O)O.
What is the InChIKey of 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid?
The InChIKey is JQGZJDKNOSELLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11(2)12-6-7-14(19-3)13(9-12)10-16-8-4-5-15(17)18/h6-7,9,11,16H,4-5,8,10H2,1-3H3,(H,17,18).
What are the key properties of 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid?
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 115218601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).