4-amino-1-(4-phenoxyphenyl)butane-1,2-diol

C16H19NO3 — CID 171882229

IUPAC4-amino-1-(4-phenoxyphenyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H19NO3/c17-11-10-15(18)16(19)12-6-8-14(9-7-12)20-13-4-2-1-3-5-13/h1-9,15-16,18-19H,10-11,17H2
InChIKeyHBOMJVPADRZLON-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.22
Rot. Bonds6

About 4-amino-1-(4-phenoxyphenyl)butane-1,2-diol

4-amino-1-(4-phenoxyphenyl)butane-1,2-diol (PubChem CID 171882229) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-amino-1-(4-phenoxyphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(4-phenoxyphenyl)butane-1,2-diol
PubChem CID171882229
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-amino-1-(4-phenoxyphenyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H19NO3/c17-11-10-15(18)16(19)12-6-8-14(9-7-12)20-13-4-2-1-3-5-13/h1-9,15-16,18-19H,10-11,17H2
InChIKeyHBOMJVPADRZLON-UHFFFAOYSA-N
XLogP2.22
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol
CID 171882277
(1S)-2-amino-1-(4-phenoxyphenyl)ethanol
CID 39247565
4-amino-1-(4-bromophenyl)butane-1,2-diol
CID 171882308
3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile
CID 171881959
2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile
CID 171871202
(1R,2S)-1-amino-1-(4-phenoxyphenyl)-3-phenylpropan-2-ol
CID 171263718
2-(4-phenoxyphenyl)propan-1-amine
CID 16736129
4-hydroxy-4-(4-phenoxyphenyl)butanoic acid
CID 43209399
1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
CID 171881183
(1R)-1-(3-phenoxyphenyl)propane-1,3-diamine
CID 171200508
2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
CID 171881746
2-amino-5-(4-phenoxyphenyl)hexan-3-ol
CID 83939023

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-phenoxyphenyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(4-phenoxyphenyl)butane-1,2-diol (CID 171882229) is 4-amino-1-(4-phenoxyphenyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(4-phenoxyphenyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(4-phenoxyphenyl)butane-1,2-diol is NCCC(O)C(O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-amino-1-(4-phenoxyphenyl)butane-1,2-diol?
The InChIKey is HBOMJVPADRZLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c17-11-10-15(18)16(19)12-6-8-14(9-7-12)20-13-4-2-1-3-5-13/h1-9,15-16,18-19H,10-11,17H2.
What are the key properties of 4-amino-1-(4-phenoxyphenyl)butane-1,2-diol?
4-amino-1-(4-phenoxyphenyl)butane-1,2-diol has a molecular weight of 273.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-phenoxyphenyl)butane-1,2-diol is sourced from PubChem (CID 171882229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).