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

C13H19NO3 — CID 43473831

IUPAC4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
SMILESCOc1ccc(C)cc1CNCCCC(=O)O
InChIInChI=1S/C13H19NO3/c1-10-5-6-12(17-2)11(8-10)9-14-7-3-4-13(15)16/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,15,16)
InChIKeyGPLFNNZHTBBJQU-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.96
Rot. Bonds7

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

4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid (PubChem CID 43473831) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
PubChem CID43473831
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
SMILESCOc1ccc(C)cc1CNCCCC(=O)O
InChIInChI=1S/C13H19NO3/c1-10-5-6-12(17-2)11(8-10)9-14-7-3-4-13(15)16/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,15,16)
InChIKeyGPLFNNZHTBBJQU-UHFFFAOYSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.96
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

6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287390
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]butanoic acid
CID 115218601
3-[(2-methoxy-5-methylphenyl)methylamino]propanamide
CID 43423932
4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]butanoic acid
CID 122035882
3-methoxy-N-[(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 43406573
5-[(2,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219012
4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
CID 60782759
N'-[(2-methoxy-5-methylphenyl)methyl]butane-1,4-diamine
CID 60894902
3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 43112090
N-[(2-methoxy-5-methylphenyl)methyl]-4-methylpentan-1-amine
CID 60744416
3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid
CID 115163375
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632611

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid (CID 43473831) is 4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid is COc1ccc(C)cc1CNCCCC(=O)O.
What is the InChIKey of 4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid?
The InChIKey is GPLFNNZHTBBJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10-5-6-12(17-2)11(8-10)9-14-7-3-4-13(15)16/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,15,16).
What are the key properties of 4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid?
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 43473831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).