3-amino-4-[3-(dimethylamino)phenoxy]butanoic acid

C12H18N2O3 — CID 112511325

IUPAC3-amino-4-[3-(dimethylamino)phenoxy]butanoic acid
SMILESCN(C)c1cccc(OCC(N)CC(=O)O)c1
InChIInChI=1S/C12H18N2O3/c1-14(2)10-4-3-5-11(7-10)17-8-9(13)6-12(15)16/h3-5,7,9H,6,8,13H2,1-2H3,(H,15,16)
InChIKeyPSGLEDBMIINQLE-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.93
Rot. Bonds6

About 3-amino-4-[3-(dimethylamino)phenoxy]butanoic acid

3-amino-4-[3-(dimethylamino)phenoxy]butanoic acid (PubChem CID 112511325) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-amino-4-[3-(dimethylamino)phenoxy]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[3-(dimethylamino)phenoxy]butanoic acid
PubChem CID112511325
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-amino-4-[3-(dimethylamino)phenoxy]butanoic acid
SMILESCN(C)c1cccc(OCC(N)CC(=O)O)c1
InChIInChI=1S/C12H18N2O3/c1-14(2)10-4-3-5-11(7-10)17-8-9(13)6-12(15)16/h3-5,7,9H,6,8,13H2,1-2H3,(H,15,16)
InChIKeyPSGLEDBMIINQLE-UHFFFAOYSA-N
XLogP0.93
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(dimethylamino)phenoxy]-1-phenylethanone
CID 60773053
2-amino-4-[3-(dimethylamino)phenoxy]butan-1-ol
CID 64809356
2-[3-(dimethylamino)phenoxy]propanoic acid
CID 22683634
3-[2-[3-(dimethylamino)phenoxy]ethyl-methylamino]propanoic acid
CID 82224178
3-amino-4-quinolin-6-yloxybutanoic acid
CID 82130669
4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
CID 20985248
1-[4-(aminomethyl)phenyl]-2-[3-(dimethylamino)phenoxy]ethanol
CID 61229094
(E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid
CID 62343701
3-[2-amino-2-(2,4-dimethylphenyl)ethoxy]-N,N-dimethylaniline
CID 61229652
[3-(dimethylamino)phenyl] carbamate
CID 23622089
3-amino-4-(2,6-dichlorophenoxy)butanoic acid
CID 82133532
4-[3-(dimethylamino)phenoxy]-3-(methylamino)butan-1-ol
CID 64900161

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(dimethylamino)phenoxy]butanoic acid?
The IUPAC name of 3-amino-4-[3-(dimethylamino)phenoxy]butanoic acid (CID 112511325) is 3-amino-4-[3-(dimethylamino)phenoxy]butanoic acid.
What is the SMILES notation for 3-amino-4-[3-(dimethylamino)phenoxy]butanoic acid?
The canonical SMILES for 3-amino-4-[3-(dimethylamino)phenoxy]butanoic acid is CN(C)c1cccc(OCC(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-4-[3-(dimethylamino)phenoxy]butanoic acid?
The InChIKey is PSGLEDBMIINQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-14(2)10-4-3-5-11(7-10)17-8-9(13)6-12(15)16/h3-5,7,9H,6,8,13H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-4-[3-(dimethylamino)phenoxy]butanoic acid?
3-amino-4-[3-(dimethylamino)phenoxy]butanoic acid has a molecular weight of 238.29 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(dimethylamino)phenoxy]butanoic acid is sourced from PubChem (CID 112511325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).