4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile

C16H16N2O3 — CID 171901985

IUPAC4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C16H16N2O3/c17-10-9-15(19)16(20)11-1-5-13(6-2-11)21-14-7-3-12(18)4-8-14/h1-8,15-16,19-20H,9,18H2
InChIKeyOTDITVULEBARKI-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.37
Rot. Bonds5

About 4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile

4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile (PubChem CID 171901985) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile
PubChem CID171901985
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C16H16N2O3/c17-10-9-15(19)16(20)11-1-5-13(6-2-11)21-14-7-3-12(18)4-8-14/h1-8,15-16,19-20H,9,18H2
InChIKeyOTDITVULEBARKI-UHFFFAOYSA-N
XLogP2.37
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol
CID 171882277
4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile
CID 171901898
4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3,4-dihydroxybutanenitrile
CID 171901779
S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822954
4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile
CID 171901028
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171901455
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate
CID 171901251
4-(4-aminophenoxy)aniline
CID 161415647
4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171900704
(3S)-3-amino-3-(4-phenoxyphenyl)propanenitrile
CID 171260053
4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile
CID 71379490

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile (CID 171901985) is 4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1ccc(Oc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile?
The InChIKey is OTDITVULEBARKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-10-9-15(19)16(20)11-1-5-13(6-2-11)21-14-7-3-12(18)4-8-14/h1-8,15-16,19-20H,9,18H2.
What are the key properties of 4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile?
4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile has a molecular weight of 284.32 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).