2-[4-(3-acetyl-4-aminophenoxy)phenyl]acetonitrile

C16H14N2O2 — CID 104613186

IUPAC2-[4-(3-acetyl-4-aminophenoxy)phenyl]acetonitrile
SMILESCC(=O)c1cc(Oc2ccc(CC#N)cc2)ccc1N
InChIInChI=1S/C16H14N2O2/c1-11(19)15-10-14(6-7-16(15)18)20-13-4-2-12(3-5-13)8-9-17/h2-7,10H,8,18H2,1H3
InChIKeyVNTRBQRBEONGFK-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.33
Rot. Bonds4

About 2-[4-(3-acetyl-4-aminophenoxy)phenyl]acetonitrile

2-[4-(3-acetyl-4-aminophenoxy)phenyl]acetonitrile (PubChem CID 104613186) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[4-(3-acetyl-4-aminophenoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-acetyl-4-aminophenoxy)phenyl]acetonitrile
PubChem CID104613186
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name2-[4-(3-acetyl-4-aminophenoxy)phenyl]acetonitrile
SMILESCC(=O)c1cc(Oc2ccc(CC#N)cc2)ccc1N
InChIInChI=1S/C16H14N2O2/c1-11(19)15-10-14(6-7-16(15)18)20-13-4-2-12(3-5-13)8-9-17/h2-7,10H,8,18H2,1H3
InChIKeyVNTRBQRBEONGFK-UHFFFAOYSA-N
XLogP3.33
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-amino-5-(4-iodophenoxy)phenyl]ethanone
CID 104613269
ethyl 2-amino-5-(4-methylphenoxy)benzoate
CID 63423730
1-[2-amino-5-(3-propan-2-ylphenoxy)phenyl]ethanone
CID 104613187
2-(3-acetyl-4-aminophenoxy)-3-fluoro-6-methylbenzonitrile
CID 166168415
ethyl 2-amino-5-(4-bromophenoxy)benzoate
CID 63423182
2-[4-(2-amino-5-chlorophenoxy)phenyl]acetonitrile
CID 115469218
2-(3-acetyl-4-chlorophenyl)acetonitrile
CID 155264385
1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone
CID 104613341
1-[2-amino-5-(2-fluorophenoxy)phenyl]ethanone
CID 113433083
1-[2-acetyl-4-(3,4-diacetylphenoxy)phenyl]ethanone
CID 142513728
1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone
CID 104613352
2-[4-[3-(1-aminoethyl)phenoxy]phenyl]acetonitrile
CID 79170371

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-acetyl-4-aminophenoxy)phenyl]acetonitrile?
The IUPAC name of 2-[4-(3-acetyl-4-aminophenoxy)phenyl]acetonitrile (CID 104613186) is 2-[4-(3-acetyl-4-aminophenoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3-acetyl-4-aminophenoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(3-acetyl-4-aminophenoxy)phenyl]acetonitrile is CC(=O)c1cc(Oc2ccc(CC#N)cc2)ccc1N.
What is the InChIKey of 2-[4-(3-acetyl-4-aminophenoxy)phenyl]acetonitrile?
The InChIKey is VNTRBQRBEONGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-11(19)15-10-14(6-7-16(15)18)20-13-4-2-12(3-5-13)8-9-17/h2-7,10H,8,18H2,1H3.
What are the key properties of 2-[4-(3-acetyl-4-aminophenoxy)phenyl]acetonitrile?
2-[4-(3-acetyl-4-aminophenoxy)phenyl]acetonitrile has a molecular weight of 266.30 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-acetyl-4-aminophenoxy)phenyl]acetonitrile is sourced from PubChem (CID 104613186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).