2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid

C14H21NO3 — CID 103265798

IUPAC2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid
SMILESCC(CO)C(C)NCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-10(9-16)11(2)15-8-13-5-3-12(4-6-13)7-14(17)18/h3-6,10-11,15-16H,7-9H2,1-2H3,(H,17,18)
InChIKeyHTLUWITWWQBGGE-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.42
Rot. Bonds7

About 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid

2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid (PubChem CID 103265798) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid
PubChem CID103265798
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid
SMILESCC(CO)C(C)NCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-10(9-16)11(2)15-8-13-5-3-12(4-6-13)7-14(17)18/h3-6,10-11,15-16H,7-9H2,1-2H3,(H,17,18)
InChIKeyHTLUWITWWQBGGE-UHFFFAOYSA-N
XLogP1.42
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]propanoic acid
CID 103265831
2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid
CID 103252197
2-[4-[(1-hydroxypentan-3-ylamino)methyl]phenyl]acetic acid
CID 103267723
2-[4-[[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetic acid
CID 103262777
2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid
CID 103257154
N-benzyl-2-[(4-hydroxy-3-methylbutan-2-yl)amino]acetamide
CID 104696422
2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid
CID 103258913
2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid
CID 103257924
2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid
CID 103242341
4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 107453351
3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 109482052
2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103265787

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid (CID 103265798) is 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid is CC(CO)C(C)NCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid?
The InChIKey is HTLUWITWWQBGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(9-16)11(2)15-8-13-5-3-12(4-6-13)7-14(17)18/h3-6,10-11,15-16H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid?
2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid has a molecular weight of 251.33 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 103265798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).