3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid

C13H19NO3 — CID 103256406

IUPAC3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid
SMILESCc1ccccc1CCNCC(O)CC(=O)O
InChIInChI=1S/C13H19NO3/c1-10-4-2-3-5-11(10)6-7-14-9-12(15)8-13(16)17/h2-5,12,14-15H,6-9H2,1H3,(H,16,17)
InChIKeyJTJDRBOXGGHWEI-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.96
Rot. Bonds7

About 3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid

3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid (PubChem CID 103256406) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid
PubChem CID103256406
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid
SMILESCc1ccccc1CCNCC(O)CC(=O)O
InChIInChI=1S/C13H19NO3/c1-10-4-2-3-5-11(10)6-7-14-9-12(15)8-13(16)17/h2-5,12,14-15H,6-9H2,1H3,(H,16,17)
InChIKeyJTJDRBOXGGHWEI-UHFFFAOYSA-N
XLogP0.96
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid
CID 115123124
3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid
CID 106261779
1-[2-(2-methylphenyl)ethylamino]butan-2-ol
CID 79749191
4-[2-(4-fluoro-2-methylphenyl)ethylamino]-3-hydroxybutanoic acid
CID 103257010
(3R)-3-hydroxy-4-(2-methylphenyl)butanoic acid
CID 67621465
5-[2-(2-methylphenyl)ethylamino]pentanoic acid
CID 103256373
1-(2-methoxyethoxy)-3-[2-(2-methylphenyl)ethylamino]propan-2-ol
CID 106990151
3-hydroxy-4-[2-(2-methoxy-5-methylphenyl)ethylamino]butanoic acid
CID 115123097
1-(2-chlorophenyl)-2-[2-(2-methylphenyl)ethylamino]ethanol
CID 79749123
2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile
CID 115254066
2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid
CID 115220894
1-cyclopentyloxy-3-[2-(2-methylphenyl)ethylamino]propan-2-ol
CID 79748980

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid (CID 103256406) is 3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid is Cc1ccccc1CCNCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid?
The InChIKey is JTJDRBOXGGHWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10-4-2-3-5-11(10)6-7-14-9-12(15)8-13(16)17/h2-5,12,14-15H,6-9H2,1H3,(H,16,17).
What are the key properties of 3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid?
3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid is sourced from PubChem (CID 103256406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).