3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol

C16H19NO3 — CID 54340762

IUPAC3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol
SMILESCC(O)(CCO)c1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C16H19NO3/c1-16(19,10-11-18)12-2-6-14(7-3-12)20-15-8-4-13(17)5-9-15/h2-9,18-19H,10-11,17H2,1H3
InChIKeyTYUAPCBQJHIWDT-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.65
Rot. Bonds5

About 3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol

3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol (PubChem CID 54340762) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol.

Molecular Properties

Compound Name3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol
PubChem CID54340762
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol
SMILESCC(O)(CCO)c1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C16H19NO3/c1-16(19,10-11-18)12-2-6-14(7-3-12)20-15-8-4-13(17)5-9-15/h2-9,18-19H,10-11,17H2,1H3
InChIKeyTYUAPCBQJHIWDT-UHFFFAOYSA-N
XLogP2.65
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile
CID 21396596
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 69301255
4-[4-[4-[4-(4-aminophenoxy)phenyl]heptan-4-yl]phenoxy]aniline
CID 56978191
3-[4-(2,4-dichlorophenoxy)phenyl]butane-1,3-diol
CID 21322564
4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 19763520
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;sulfuric acid
CID 67649419
4-bromo-2-[4-(4-bromophenoxy)phenyl]butan-2-ol
CID 21396474
4-(4-aminophenoxy)aniline
CID 161415647
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone
CID 175338942
2-[4-(4-bromophenoxy)phenyl]-4-chlorobutan-2-ol
CID 21396616
4-[4-[3-[4-(4-aminophenoxy)phenyl]decan-3-yl]phenoxy]aniline
CID 19913250
2-(4-aminophenyl)-4,4,4-trifluorobutan-2-ol
CID 130274652

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol?
The IUPAC name of 3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol (CID 54340762) is 3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol.
What is the SMILES notation for 3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol?
The canonical SMILES for 3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol is CC(O)(CCO)c1ccc(Oc2ccc(N)cc2)cc1.
What is the InChIKey of 3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol?
The InChIKey is TYUAPCBQJHIWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(19,10-11-18)12-2-6-14(7-3-12)20-15-8-4-13(17)5-9-15/h2-9,18-19H,10-11,17H2,1H3.
What are the key properties of 3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol?
3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol has a molecular weight of 273.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminophenoxy)phenyl]butane-1,3-diol is sourced from PubChem (CID 54340762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).