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

C13H19NO3 — CID 79392392

IUPAC3-[3-(methoxymethyl)anilino]-2-methylbutanoic acid
SMILESCOCc1cccc(NC(C)C(C)C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9(13(15)16)10(2)14-12-6-4-5-11(7-12)8-17-3/h4-7,9-10,14H,8H2,1-3H3,(H,15,16)
InChIKeyRGJXGXBOPKJLBO-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.35
Rot. Bonds6

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

3-[3-(methoxymethyl)anilino]-2-methylbutanoic acid (PubChem CID 79392392) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[3-(methoxymethyl)anilino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(methoxymethyl)anilino]-2-methylbutanoic acid
PubChem CID79392392
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[3-(methoxymethyl)anilino]-2-methylbutanoic acid
SMILESCOCc1cccc(NC(C)C(C)C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-9(13(15)16)10(2)14-12-6-4-5-11(7-12)8-17-3/h4-7,9-10,14H,8H2,1-3H3,(H,15,16)
InChIKeyRGJXGXBOPKJLBO-UHFFFAOYSA-N
XLogP2.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(methoxymethyl)anilino]butanoic acid
CID 64668978
(2S)-2-[[3-(methoxymethyl)phenyl]carbamoylamino]propanoic acid
CID 54964892
3-(methoxymethyl)-N-(1-methoxypropan-2-yl)aniline
CID 62534298
2-[[3-(methoxymethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 62637949
3-(methoxymethyl)-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 43672004
4-[3-(methoxymethyl)anilino]pentan-1-ol
CID 115975845
2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid
CID 65220954
4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid
CID 80541759
2-[3-(methoxymethyl)anilino]-2-methylpropanoic acid
CID 114994953
2-[3-(2-methoxyethoxymethyl)anilino]butanoic acid
CID 115353092
(2S)-1-[3-(methoxymethyl)anilino]propan-2-ol
CID 106931972
N-hexan-2-yl-3-(methoxymethyl)aniline
CID 43778851

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methoxymethyl)anilino]-2-methylbutanoic acid?
The IUPAC name of 3-[3-(methoxymethyl)anilino]-2-methylbutanoic acid (CID 79392392) is 3-[3-(methoxymethyl)anilino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[3-(methoxymethyl)anilino]-2-methylbutanoic acid?
The canonical SMILES for 3-[3-(methoxymethyl)anilino]-2-methylbutanoic acid is COCc1cccc(NC(C)C(C)C(=O)O)c1.
What is the InChIKey of 3-[3-(methoxymethyl)anilino]-2-methylbutanoic acid?
The InChIKey is RGJXGXBOPKJLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(13(15)16)10(2)14-12-6-4-5-11(7-12)8-17-3/h4-7,9-10,14H,8H2,1-3H3,(H,15,16).
What are the key properties of 3-[3-(methoxymethyl)anilino]-2-methylbutanoic acid?
3-[3-(methoxymethyl)anilino]-2-methylbutanoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methoxymethyl)anilino]-2-methylbutanoic acid is sourced from PubChem (CID 79392392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).