4-[(3-oxo-3-phenylpropyl)amino]benzonitrile

C16H14N2O — CID 94268936

IUPAC4-[(3-oxo-3-phenylpropyl)amino]benzonitrile
SMILESN#Cc1ccc(NCCC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14N2O/c17-12-13-6-8-15(9-7-13)18-11-10-16(19)14-4-2-1-3-5-14/h1-9,18H,10-11H2
InChIKeyQCDXFUVKEILCIJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.24
Rot. Bonds5

About 4-[(3-oxo-3-phenylpropyl)amino]benzonitrile

4-[(3-oxo-3-phenylpropyl)amino]benzonitrile (PubChem CID 94268936) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[(3-oxo-3-phenylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(3-oxo-3-phenylpropyl)amino]benzonitrile
PubChem CID94268936
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name4-[(3-oxo-3-phenylpropyl)amino]benzonitrile
SMILESN#Cc1ccc(NCCC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14N2O/c17-12-13-6-8-15(9-7-13)18-11-10-16(19)14-4-2-1-3-5-14/h1-9,18H,10-11H2
InChIKeyQCDXFUVKEILCIJ-UHFFFAOYSA-N
XLogP3.24
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-ethylanilino)-1-phenylpropan-1-one
CID 17383220
2-[4-[(3-oxo-3-phenylpropyl)amino]phenoxy]acetic acid
CID 146590896
3-(4-cyanoanilino)-N-(2-cyanophenyl)propanamide
CID 109042807
methyl 3-(4-cyanoanilino)propanoate
CID 43243076
3-(4-cyanoanilino)-N-methylpropanamide
CID 60967721
N-tert-butyl-3-(4-cyanoanilino)propanamide
CID 109031416
N-benzyl-3-(4-cyanoanilino)-N-ethylpropanamide
CID 109023018
4-(2-phenylprop-2-enylamino)benzonitrile
CID 113288086
1-(4-bromophenyl)-3-(4-phenylanilino)propan-1-one
CID 602905
3-(4-cyanoanilino)-N,N-diethylpropanamide
CID 54936059
3-(4-acetamidoanilino)-N-(4-cyanophenyl)propanamide
CID 109041283
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432

Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-3-phenylpropyl)amino]benzonitrile?
The IUPAC name of 4-[(3-oxo-3-phenylpropyl)amino]benzonitrile (CID 94268936) is 4-[(3-oxo-3-phenylpropyl)amino]benzonitrile.
What is the SMILES notation for 4-[(3-oxo-3-phenylpropyl)amino]benzonitrile?
The canonical SMILES for 4-[(3-oxo-3-phenylpropyl)amino]benzonitrile is N#Cc1ccc(NCCC(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[(3-oxo-3-phenylpropyl)amino]benzonitrile?
The InChIKey is QCDXFUVKEILCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c17-12-13-6-8-15(9-7-13)18-11-10-16(19)14-4-2-1-3-5-14/h1-9,18H,10-11H2.
What are the key properties of 4-[(3-oxo-3-phenylpropyl)amino]benzonitrile?
4-[(3-oxo-3-phenylpropyl)amino]benzonitrile has a molecular weight of 250.30 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-3-phenylpropyl)amino]benzonitrile is sourced from PubChem (CID 94268936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).