3-[N-(3,3-diethoxypropyl)anilino]propanenitrile

C16H24N2O2 — CID 63628601

IUPAC3-[N-(3,3-diethoxypropyl)anilino]propanenitrile
SMILESCCOC(CCN(CCC#N)c1ccccc1)OCC
InChIInChI=1S/C16H24N2O2/c1-3-19-16(20-4-2)11-14-18(13-8-12-17)15-9-6-5-7-10-15/h5-7,9-10,16H,3-4,8,11,13-14H2,1-2H3
InChIKeyARLFFSCNRHAVSV-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.20
Rot. Bonds10

About 3-[N-(3,3-diethoxypropyl)anilino]propanenitrile

3-[N-(3,3-diethoxypropyl)anilino]propanenitrile (PubChem CID 63628601) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[N-(3,3-diethoxypropyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(3,3-diethoxypropyl)anilino]propanenitrile
PubChem CID63628601
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[N-(3,3-diethoxypropyl)anilino]propanenitrile
SMILESCCOC(CCN(CCC#N)c1ccccc1)OCC
InChIInChI=1S/C16H24N2O2/c1-3-19-16(20-4-2)11-14-18(13-8-12-17)15-9-6-5-7-10-15/h5-7,9-10,16H,3-4,8,11,13-14H2,1-2H3
InChIKeyARLFFSCNRHAVSV-UHFFFAOYSA-N
XLogP3.20
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(N-pent-3-ynylanilino)propanenitrile
CID 104807671
3-[3,3-diethoxypropyl(methyl)amino]propanenitrile
CID 63628600
3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile
CID 113473568
3-[3,3-diethoxypropyl(ethyl)amino]propanenitrile
CID 63628604
ethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate
CID 88685783
3-[N-(3-oxopropyl)anilino]propanenitrile
CID 63040161
3-[N-[2-(3-methoxypropoxy)ethyl]anilino]propanenitrile
CID 103179680
3-[N-(9-bromononyl)anilino]propanenitrile
CID 105343582
3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile
CID 64537136
4-[4-[4-[bis(2-cyanoethyl)amino]-N-[4-[4-[bis(2-cyanoethyl)amino]-N-[4-[bis(2-cyanoethyl)amino]phenyl]anilino]phenyl]anilino]-N-(2-cyanoethyl)anilino]butanenitrile
CID 134558745
[N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide
CID 55233978
3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile
CID 20552649

Frequently Asked Questions

What is the IUPAC name of 3-[N-(3,3-diethoxypropyl)anilino]propanenitrile?
The IUPAC name of 3-[N-(3,3-diethoxypropyl)anilino]propanenitrile (CID 63628601) is 3-[N-(3,3-diethoxypropyl)anilino]propanenitrile.
What is the SMILES notation for 3-[N-(3,3-diethoxypropyl)anilino]propanenitrile?
The canonical SMILES for 3-[N-(3,3-diethoxypropyl)anilino]propanenitrile is CCOC(CCN(CCC#N)c1ccccc1)OCC.
What is the InChIKey of 3-[N-(3,3-diethoxypropyl)anilino]propanenitrile?
The InChIKey is ARLFFSCNRHAVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-19-16(20-4-2)11-14-18(13-8-12-17)15-9-6-5-7-10-15/h5-7,9-10,16H,3-4,8,11,13-14H2,1-2H3.
What are the key properties of 3-[N-(3,3-diethoxypropyl)anilino]propanenitrile?
3-[N-(3,3-diethoxypropyl)anilino]propanenitrile has a molecular weight of 276.38 g/mol, XLogP of 3.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(3,3-diethoxypropyl)anilino]propanenitrile is sourced from PubChem (CID 63628601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).