3-anilino-2-benzyl-3-phenylpropanenitrile

C22H20N2 — CID 602695

IUPAC3-anilino-2-benzyl-3-phenylpropanenitrile
SMILESN#CC(Cc1ccccc1)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C22H20N2/c23-17-20(16-18-10-4-1-5-11-18)22(19-12-6-2-7-13-19)24-21-14-8-3-9-15-21/h1-15,20,22,24H,16H2
InChIKeyTWGYGIAXGNNUSY-UHFFFAOYSA-N
MW312.42 g/mol
LogP5.22
Rot. Bonds6

About 3-anilino-2-benzyl-3-phenylpropanenitrile

3-anilino-2-benzyl-3-phenylpropanenitrile (PubChem CID 602695) has the molecular formula C22H20N2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 3-anilino-2-benzyl-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-anilino-2-benzyl-3-phenylpropanenitrile
PubChem CID602695
Molecular FormulaC22H20N2
Molecular Weight312.42 g/mol
Exact Mass312.16
IUPAC Name3-anilino-2-benzyl-3-phenylpropanenitrile
SMILESN#CC(Cc1ccccc1)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C22H20N2/c23-17-20(16-18-10-4-1-5-11-18)22(19-12-6-2-7-13-19)24-21-14-8-3-9-15-21/h1-15,20,22,24H,16H2
InChIKeyTWGYGIAXGNNUSY-UHFFFAOYSA-N
XLogP5.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-benzyl-3-phenylpropanenitrile?
The IUPAC name of 3-anilino-2-benzyl-3-phenylpropanenitrile (CID 602695) is 3-anilino-2-benzyl-3-phenylpropanenitrile.
What is the SMILES notation for 3-anilino-2-benzyl-3-phenylpropanenitrile?
The canonical SMILES for 3-anilino-2-benzyl-3-phenylpropanenitrile is N#CC(Cc1ccccc1)C(Nc1ccccc1)c1ccccc1.
What is the InChIKey of 3-anilino-2-benzyl-3-phenylpropanenitrile?
The InChIKey is TWGYGIAXGNNUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2/c23-17-20(16-18-10-4-1-5-11-18)22(19-12-6-2-7-13-19)24-21-14-8-3-9-15-21/h1-15,20,22,24H,16H2.
What are the key properties of 3-anilino-2-benzyl-3-phenylpropanenitrile?
3-anilino-2-benzyl-3-phenylpropanenitrile has a molecular weight of 312.42 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-benzyl-3-phenylpropanenitrile is sourced from PubChem (CID 602695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).