3-[N-[1-(2-cyanoethoxy)ethyl]anilino]propanenitrile

C14H17N3O — CID 101291006

IUPAC3-[N-[1-(2-cyanoethoxy)ethyl]anilino]propanenitrile
SMILESCC(OCCC#N)N(CCC#N)c1ccccc1
InChIInChI=1S/C14H17N3O/c1-13(18-12-6-10-16)17(11-5-9-15)14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,11-12H2,1H3
InChIKeyFDFVKJOIPYUOMC-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.68
Rot. Bonds7

About 3-[N-[1-(2-cyanoethoxy)ethyl]anilino]propanenitrile

3-[N-[1-(2-cyanoethoxy)ethyl]anilino]propanenitrile (PubChem CID 101291006) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-[N-[1-(2-cyanoethoxy)ethyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-[1-(2-cyanoethoxy)ethyl]anilino]propanenitrile
PubChem CID101291006
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-[N-[1-(2-cyanoethoxy)ethyl]anilino]propanenitrile
SMILESCC(OCCC#N)N(CCC#N)c1ccccc1
InChIInChI=1S/C14H17N3O/c1-13(18-12-6-10-16)17(11-5-9-15)14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,11-12H2,1H3
InChIKeyFDFVKJOIPYUOMC-UHFFFAOYSA-N
XLogP2.68
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[N-[1-(2-cyanoethoxy)ethyl]anilino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(2-cyanoethoxy)ethyl-naphthalen-1-ylamino]propanenitrile
CID 175073701
3-[N-(2-cyanoethyl)anilino]-2-methylbutanehydrazide
CID 79409744
N-(2-cyanoethyl)-N-phenyl-2-propan-2-yloxyethanesulfonamide
CID 79593944
3-[N-(3,3-diethoxypropyl)anilino]propanenitrile
CID 63628601
3-(N-pent-3-ynylanilino)propanenitrile
CID 104807671
2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
CID 107902898
ethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate
CID 88685783
5-(1-phenylethoxy)pentanenitrile
CID 55136374
[N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide
CID 55233978
3-[N-[2-(3-methoxypropoxy)ethyl]anilino]propanenitrile
CID 103179680
(2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid
CID 54991352
3-[(dipropylamino)-(N-propylanilino)phosphanyl]oxypropanenitrile
CID 134184388

Frequently Asked Questions

What is the IUPAC name of 3-[N-[1-(2-cyanoethoxy)ethyl]anilino]propanenitrile?
The IUPAC name of 3-[N-[1-(2-cyanoethoxy)ethyl]anilino]propanenitrile (CID 101291006) is 3-[N-[1-(2-cyanoethoxy)ethyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-[1-(2-cyanoethoxy)ethyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-[1-(2-cyanoethoxy)ethyl]anilino]propanenitrile is CC(OCCC#N)N(CCC#N)c1ccccc1.
What is the InChIKey of 3-[N-[1-(2-cyanoethoxy)ethyl]anilino]propanenitrile?
The InChIKey is FDFVKJOIPYUOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-13(18-12-6-10-16)17(11-5-9-15)14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,11-12H2,1H3.
What are the key properties of 3-[N-[1-(2-cyanoethoxy)ethyl]anilino]propanenitrile?
3-[N-[1-(2-cyanoethoxy)ethyl]anilino]propanenitrile has a molecular weight of 243.31 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[1-(2-cyanoethoxy)ethyl]anilino]propanenitrile is sourced from PubChem (CID 101291006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).