3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid

C13H19NO3 — CID 103246096

IUPAC3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid
SMILESCc1ccc(C(C)NCC(O)CC(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-9-3-5-11(6-4-9)10(2)14-8-12(15)7-13(16)17/h3-6,10,12,14-15H,7-8H2,1-2H3,(H,16,17)
InChIKeyKQAFUFBEKCBDCE-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.48
Rot. Bonds6

About 3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid

3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid (PubChem CID 103246096) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid
PubChem CID103246096
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid
SMILESCc1ccc(C(C)NCC(O)CC(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-9-3-5-11(6-4-9)10(2)14-8-12(15)7-13(16)17/h3-6,10,12,14-15H,7-8H2,1-2H3,(H,16,17)
InChIKeyKQAFUFBEKCBDCE-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

3-hydroxy-4-[[(1R)-1-pyridin-4-ylethyl]amino]butanoic acid
CID 103258978
2-amino-3-[[(1R)-1-(4-methylphenyl)ethyl]amino]propanoic acid
CID 103258828
ethyl 3-hydroxy-4-(1-phenylethylamino)butanoate
CID 103230788
1-[[(1S)-1-(4-methylphenyl)ethyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 81355468
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
CID 103258732
acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine
CID 91361825
2-amino-3-[1-(4-methylphenyl)ethylamino]propanamide
CID 103246089
4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid
CID 82347440
(2S)-1-[(S)-(4-methylphenyl)-phenylmethoxy]-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 7934702
3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 66667433
1,3-bis[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 15470316
1-[1-(4-methylphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 110904741

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid (CID 103246096) is 3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid is Cc1ccc(C(C)NCC(O)CC(=O)O)cc1.
What is the InChIKey of 3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid?
The InChIKey is KQAFUFBEKCBDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-3-5-11(6-4-9)10(2)14-8-12(15)7-13(16)17/h3-6,10,12,14-15H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid?
3-hydroxy-4-[1-(4-methylphenyl)ethylamino]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-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid is sourced from PubChem (CID 103246096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).