4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid

C15H21NO4 — CID 117447904

IUPAC4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C15H21NO4/c16-14(5-6-15(17)18)11-1-3-12(4-2-11)20-13-7-9-19-10-8-13/h1-4,13-14H,5-10,16H2,(H,17,18)
InChIKeyHESRJXIUAOVHAU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.11
Rot. Bonds6

About 4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid

4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid (PubChem CID 117447904) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid
PubChem CID117447904
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C15H21NO4/c16-14(5-6-15(17)18)11-1-3-12(4-2-11)20-13-7-9-19-10-8-13/h1-4,13-14H,5-10,16H2,(H,17,18)
InChIKeyHESRJXIUAOVHAU-UHFFFAOYSA-N
XLogP2.11
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid
CID 117447899
4-amino-4-[4-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
CID 117415418
(3R)-3-amino-3-(4-cyclopentyloxyphenyl)propanoic acid
CID 1382002
3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid
CID 117417180
4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574
4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119171028
7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid
CID 119227603
4-[4-(oxan-4-yloxy)phenyl]butan-2-one
CID 63937035
3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117476009
1-[4-(oxan-4-yloxy)phenyl]ethanone
CID 61288786
4-phenoxyoxane
CID 58483739
1-(4-cyclopropyloxyphenyl)-4-methoxybutan-1-amine
CID 114519451

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid (CID 117447904) is 4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid is NC(CCC(=O)O)c1ccc(OC2CCOCC2)cc1.
What is the InChIKey of 4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid?
The InChIKey is HESRJXIUAOVHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c16-14(5-6-15(17)18)11-1-3-12(4-2-11)20-13-7-9-19-10-8-13/h1-4,13-14H,5-10,16H2,(H,17,18).
What are the key properties of 4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid?
4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid is sourced from PubChem (CID 117447904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).