3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid

C13H19NO3 — CID 82347443

IUPAC3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
SMILESCCNC(CC(=O)O)C(O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO3/c1-3-14-11(8-12(15)16)13(17)10-6-4-9(2)5-7-10/h4-7,11,13-14,17H,3,8H2,1-2H3,(H,15,16)
InChIKeySGYDVOUXHTWQPO-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.48
Rot. Bonds6

About 3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid

3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid (PubChem CID 82347443) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
PubChem CID82347443
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
SMILESCCNC(CC(=O)O)C(O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO3/c1-3-14-11(8-12(15)16)13(17)10-6-4-9(2)5-7-10/h4-7,11,13-14,17H,3,8H2,1-2H3,(H,15,16)
InChIKeySGYDVOUXHTWQPO-UHFFFAOYSA-N
XLogP1.48
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid
CID 82347436
4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid
CID 82347440
3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347449
4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid
CID 82347951
4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid
CID 82312389
3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid
CID 82347592
2-(ethylamino)-1-(4-methylphenyl)propan-1-ol;hydrochloride
CID 76974190
acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine
CID 91361825
2-(ethylamino)-3-methyl-1-(4-methylphenyl)butan-1-ol
CID 82312422
4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid
CID 82347220
3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid
CID 103246096
4-(ethylamino)-5-hydroxy-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 82349333

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid?
The IUPAC name of 3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid (CID 82347443) is 3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid.
What is the SMILES notation for 3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid?
The canonical SMILES for 3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid is CCNC(CC(=O)O)C(O)c1ccc(C)cc1.
What is the InChIKey of 3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid?
The InChIKey is SGYDVOUXHTWQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-14-11(8-12(15)16)13(17)10-6-4-9(2)5-7-10/h4-7,11,13-14,17H,3,8H2,1-2H3,(H,15,16).
What are the key properties of 3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid?
3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid is sourced from PubChem (CID 82347443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).