3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile

C18H17N3 — CID 64537136

IUPAC3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile
SMILESN#CCCN(CC(C#N)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17N3/c19-12-7-13-21(18-10-5-2-6-11-18)15-17(14-20)16-8-3-1-4-9-16/h1-6,8-11,17H,7,13,15H2
InChIKeyAJYXNPUUGNWPFC-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.71
Rot. Bonds6

About 3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile

3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile (PubChem CID 64537136) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile
PubChem CID64537136
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile
SMILESN#CCCN(CC(C#N)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17N3/c19-12-7-13-21(18-10-5-2-6-11-18)15-17(14-20)16-8-3-1-4-9-16/h1-6,8-11,17H,7,13,15H2
InChIKeyAJYXNPUUGNWPFC-UHFFFAOYSA-N
XLogP3.71
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(N-pent-3-ynylanilino)propanenitrile
CID 104807671
[N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide
CID 55233978
3-[N-(3-oxopropyl)anilino]propanenitrile
CID 63040161
3-[N-[[1-(bromomethyl)cyclopropyl]methyl]anilino]propanenitrile
CID 65013488
3-[N-(9-bromononyl)anilino]propanenitrile
CID 105343582
3-[N-(3,3-diethoxypropyl)anilino]propanenitrile
CID 63628601
3-[butan-2-yl(methyl)amino]-2-phenylpropanenitrile
CID 64538564
3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
CID 24690785
2-phenyl-3-[propan-2-yl(propyl)amino]propanenitrile
CID 64538362
3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile
CID 65479429
3-(N,4-dimethylanilino)-2-phenylpropanenitrile
CID 64536950
3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile
CID 113473568

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile?
The IUPAC name of 3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile (CID 64537136) is 3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile?
The canonical SMILES for 3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile is N#CCCN(CC(C#N)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile?
The InChIKey is AJYXNPUUGNWPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c19-12-7-13-21(18-10-5-2-6-11-18)15-17(14-20)16-8-3-1-4-9-16/h1-6,8-11,17H,7,13,15H2.
What are the key properties of 3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile?
3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile has a molecular weight of 275.36 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile is sourced from PubChem (CID 64537136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).