2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid

C13H19NO3 — CID 79354763

IUPAC2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid
SMILESCC(C)(O)CCN(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO3/c1-13(2,17)8-9-14(10-12(15)16)11-6-4-3-5-7-11/h3-7,17H,8-10H2,1-2H3,(H,15,16)
InChIKeyOVEKUALKHWHYGI-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.74
Rot. Bonds6

About 2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid

2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid (PubChem CID 79354763) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid
PubChem CID79354763
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid
SMILESCC(C)(O)CCN(CC(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO3/c1-13(2,17)8-9-14(10-12(15)16)11-6-4-3-5-7-11/h3-7,17H,8-10H2,1-2H3,(H,15,16)
InChIKeyOVEKUALKHWHYGI-UHFFFAOYSA-N
XLogP1.74
TPSA60.77 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 ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(3,3,3-trifluoropropyl)anilino]acetic acid
CID 64566938
4-[N-(3-aminopropyl)anilino]-2-methylbutan-2-ol
CID 79359729
2-[N-(2-fluoroethyl)anilino]acetic acid
CID 80695763
2-[N-(4-methylpentyl)anilino]acetic acid
CID 83158703
2-(N-(3-methoxy-3-oxopropyl)anilino)acetic acid
CID 71150881
2-[4-methyl-N-(3,3,3-trifluoropropyl)anilino]acetic acid
CID 64566736
2-[N-[2-(trifluoromethylsulfanyl)ethyl]anilino]acetic acid
CID 116616747
2-[N-(2-sulfamoylethyl)anilino]acetic acid
CID 114385326
2-[N-(4-phenylbutyl)anilino]acetic acid
CID 114334085
2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid
CID 60884016
2-(N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]anilino)acetic acid
CID 60839780
2-[N-[2-(2-hydroxyethoxy)ethyl]anilino]acetic acid
CID 61070339

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid?
The IUPAC name of 2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid (CID 79354763) is 2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid.
What is the SMILES notation for 2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid?
The canonical SMILES for 2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid is CC(C)(O)CCN(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid?
The InChIKey is OVEKUALKHWHYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,17)8-9-14(10-12(15)16)11-6-4-3-5-7-11/h3-7,17H,8-10H2,1-2H3,(H,15,16).
What are the key properties of 2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid?
2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid has a molecular weight of 237.30 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-hydroxy-3-methylbutyl)anilino)acetic acid is sourced from PubChem (CID 79354763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).