4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid

C15H21NO4 — CID 117447899

IUPAC4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1cccc(OC2CCOCC2)c1
InChIInChI=1S/C15H21NO4/c16-14(4-5-15(17)18)11-2-1-3-13(10-11)20-12-6-8-19-9-7-12/h1-3,10,12,14H,4-9,16H2,(H,17,18)
InChIKeyPULFQLZEHFKMNX-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.11
Rot. Bonds6

About 4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid

4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid (PubChem CID 117447899) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid
PubChem CID117447899
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1cccc(OC2CCOCC2)c1
InChIInChI=1S/C15H21NO4/c16-14(4-5-15(17)18)11-2-1-3-13(10-11)20-12-6-8-19-9-7-12/h1-3,10,12,14H,4-9,16H2,(H,17,18)
InChIKeyPULFQLZEHFKMNX-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

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Related Compounds

3-amino-3-[3-(oxan-4-yloxy)phenyl]propanoic acid
CID 117417180
4-amino-4-[4-(oxan-4-yloxy)phenyl]butanoic acid
CID 117447904
2-[3-(oxan-4-yloxy)phenyl]propanoic acid
CID 115005001
1-[3-(oxan-4-yloxy)phenyl]ethanol
CID 63935830
(1R)-1-[3-(oxan-4-yloxy)phenyl]ethanol
CID 78955112
(2S)-2-amino-2-(3-cyclopropyloxyphenyl)ethanol
CID 129319999
4-(3-propan-2-ylphenoxy)oxane
CID 126724587
1-(3-cyclopropyloxyphenyl)-3-phenylpropan-1-amine
CID 114521595
4-amino-4-(3-aminophenyl)butanoic acid
CID 55296717
3-(oxan-4-yloxy)benzoic acid
CID 23149060
4-amino-4-(3-cyclopentylphenyl)butanoic acid
CID 117371345
2-(methylamino)-1-[3-(oxan-4-yloxy)phenyl]ethanol
CID 115005110

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid (CID 117447899) is 4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid is NC(CCC(=O)O)c1cccc(OC2CCOCC2)c1.
What is the InChIKey of 4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid?
The InChIKey is PULFQLZEHFKMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c16-14(4-5-15(17)18)11-2-1-3-13(10-11)20-12-6-8-19-9-7-12/h1-3,10,12,14H,4-9,16H2,(H,17,18).
What are the key properties of 4-amino-4-[3-(oxan-4-yloxy)phenyl]butanoic acid?
4-amino-4-[3-(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-[3-(oxan-4-yloxy)phenyl]butanoic acid is sourced from PubChem (CID 117447899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).