3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid

C12H18N2O3 — CID 82349136

IUPAC3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid
SMILESCN(C)c1ccc(C(O)C(N)CC(=O)O)cc1
InChIInChI=1S/C12H18N2O3/c1-14(2)9-5-3-8(4-6-9)12(17)10(13)7-11(15)16/h3-6,10,12,17H,7,13H2,1-2H3,(H,15,16)
InChIKeyYXXRYPFALJDZDK-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.59
Rot. Bonds5

About 3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid

3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid (PubChem CID 82349136) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid
PubChem CID82349136
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid
SMILESCN(C)c1ccc(C(O)C(N)CC(=O)O)cc1
InChIInChI=1S/C12H18N2O3/c1-14(2)9-5-3-8(4-6-9)12(17)10(13)7-11(15)16/h3-6,10,12,17H,7,13H2,1-2H3,(H,15,16)
InChIKeyYXXRYPFALJDZDK-UHFFFAOYSA-N
XLogP0.59
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[4-(dimethylamino)phenyl]-4-sulfanylbutanoic acid
CID 57305645
(3R)-3-[4-(dimethylamino)phenyl]-3-hydroxypropanoic acid
CID 95440369
3-amino-4-(4-bromophenyl)-4-hydroxybutanoic acid
CID 82347872
(3R,4S)-3-amino-4-hydroxy-4-(4-methylsulfonylphenyl)butanoic acid
CID 171777382
(2S)-2-amino-2-[4-(dimethylamino)phenyl]acetic acid
CID 7022656
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
3-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-ylpropanoic acid
CID 82133328
2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]acetic acid
CID 82315419
ethyl 2-amino-2-[4-(dimethylamino)phenyl]acetate
CID 3961928
(4S)-4-amino-3-[4-(dimethylamino)anilino]-5-oxopentanoic acid
CID 88749705
2-[[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-methylamino]acetic acid
CID 84758204
2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid
CID 15120645

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid?
The IUPAC name of 3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid (CID 82349136) is 3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid.
What is the SMILES notation for 3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid?
The canonical SMILES for 3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid is CN(C)c1ccc(C(O)C(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid?
The InChIKey is YXXRYPFALJDZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-14(2)9-5-3-8(4-6-9)12(17)10(13)7-11(15)16/h3-6,10,12,17H,7,13H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid?
3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid has a molecular weight of 238.29 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(dimethylamino)phenyl]-4-hydroxybutanoic acid is sourced from PubChem (CID 82349136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).