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

C14H21NO3 — CID 116959674

IUPAC2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid
SMILESCCC(C(=O)O)C(NC)c1cc(C)ccc1OC
InChIInChI=1S/C14H21NO3/c1-5-10(14(16)17)13(15-3)11-8-9(2)6-7-12(11)18-4/h6-8,10,13,15H,5H2,1-4H3,(H,16,17)
InChIKeyYIDPWGDCDQHZAJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.37
Rot. Bonds6

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

2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid (PubChem CID 116959674) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid
PubChem CID116959674
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid
SMILESCCC(C(=O)O)C(NC)c1cc(C)ccc1OC
InChIInChI=1S/C14H21NO3/c1-5-10(14(16)17)13(15-3)11-8-9(2)6-7-12(11)18-4/h6-8,10,13,15H,5H2,1-4H3,(H,16,17)
InChIKeyYIDPWGDCDQHZAJ-UHFFFAOYSA-N
XLogP2.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]butanoic acid
CID 116959679
2-ethoxy-1-(2-methoxy-5-methylphenyl)-N,3,3-trimethylbutan-1-amine
CID 116725452
methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate
CID 116960404
2-methoxy-1-(2-methoxy-5-methylphenyl)-N-methylpentan-1-amine
CID 116718746
2-cyclopropyl-1-(2-methoxy-5-methylphenyl)-N-methylpropan-1-amine
CID 83155274
[2-ethyl-1-(2-methoxy-5-methylphenyl)butyl]hydrazine
CID 105303451
2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile
CID 116960658
3-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721
3-amino-3-(2-methoxy-5-methylphenyl)propanehydrazide
CID 116848730
methyl 2-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-methylpentanoate
CID 43732405
2-ethyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butanamide
CID 78813044
ethyl 2-hydroxy-2-(2-methoxy-5-methylphenyl)acetate
CID 10775496

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid?
The IUPAC name of 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid (CID 116959674) is 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid is CCC(C(=O)O)C(NC)c1cc(C)ccc1OC.
What is the InChIKey of 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid?
The InChIKey is YIDPWGDCDQHZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-10(14(16)17)13(15-3)11-8-9(2)6-7-12(11)18-4/h6-8,10,13,15H,5H2,1-4H3,(H,16,17).
What are the key properties of 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid?
2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]butanoic acid is sourced from PubChem (CID 116959674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).