2-[3-(methoxymethyl)anilino]butanoic acid

C12H17NO3 — CID 64668978

IUPAC2-[3-(methoxymethyl)anilino]butanoic acid
SMILESCCC(Nc1cccc(COC)c1)C(=O)O
InChIInChI=1S/C12H17NO3/c1-3-11(12(14)15)13-10-6-4-5-9(7-10)8-16-2/h4-7,11,13H,3,8H2,1-2H3,(H,14,15)
InChIKeyXGYGBSJVVTVZSY-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.11
Rot. Bonds6

About 2-[3-(methoxymethyl)anilino]butanoic acid

2-[3-(methoxymethyl)anilino]butanoic acid (PubChem CID 64668978) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)anilino]butanoic acid.

Molecular Properties

Compound Name2-[3-(methoxymethyl)anilino]butanoic acid
PubChem CID64668978
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[3-(methoxymethyl)anilino]butanoic acid
SMILESCCC(Nc1cccc(COC)c1)C(=O)O
InChIInChI=1S/C12H17NO3/c1-3-11(12(14)15)13-10-6-4-5-9(7-10)8-16-2/h4-7,11,13H,3,8H2,1-2H3,(H,14,15)
InChIKeyXGYGBSJVVTVZSY-UHFFFAOYSA-N
XLogP2.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-methoxyethoxymethyl)anilino]butanoic acid
CID 115353092
2-[3-[(dimethylamino)methyl]anilino]butanoic acid
CID 113292403
3-[3-(methoxymethyl)anilino]-2-methylbutanoic acid
CID 79392392
3-(methoxymethyl)-N-(1-phenylpropyl)aniline
CID 43672251
4-[1-[3-(methoxymethyl)anilino]propyl]phenol
CID 43672141
2-[3-(methylsulfamoyl)anilino]butanoic acid
CID 113292402
2-(3-ethynylanilino)butanoic acid
CID 64669723
3-(methoxymethyl)-N-[1-(2-methoxyphenyl)propyl]aniline
CID 43778830
(2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid
CID 54964892
(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
CID 61172026
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoic acid
CID 107239920
4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid
CID 80541759

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)anilino]butanoic acid?
The IUPAC name of 2-[3-(methoxymethyl)anilino]butanoic acid (CID 64668978) is 2-[3-(methoxymethyl)anilino]butanoic acid.
What is the SMILES notation for 2-[3-(methoxymethyl)anilino]butanoic acid?
The canonical SMILES for 2-[3-(methoxymethyl)anilino]butanoic acid is CCC(Nc1cccc(COC)c1)C(=O)O.
What is the InChIKey of 2-[3-(methoxymethyl)anilino]butanoic acid?
The InChIKey is XGYGBSJVVTVZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-11(12(14)15)13-10-6-4-5-9(7-10)8-16-2/h4-7,11,13H,3,8H2,1-2H3,(H,14,15).
What are the key properties of 2-[3-(methoxymethyl)anilino]butanoic acid?
2-[3-(methoxymethyl)anilino]butanoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)anilino]butanoic acid is sourced from PubChem (CID 64668978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).