3-[4-(diethylamino)anilino]propanenitrile

C13H19N3 — CID 39261332

IUPAC3-[4-(diethylamino)anilino]propanenitrile
SMILESCCN(CC)c1ccc(NCCC#N)cc1
InChIInChI=1S/C13H19N3/c1-3-16(4-2)13-8-6-12(7-9-13)15-11-5-10-14/h6-9,15H,3-5,11H2,1-2H3
InChIKeyGQTRTOASPBPHQE-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.86
Rot. Bonds6

About 3-[4-(diethylamino)anilino]propanenitrile

3-[4-(diethylamino)anilino]propanenitrile (PubChem CID 39261332) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 3-[4-(diethylamino)anilino]propanenitrile.

Molecular Properties

Compound Name3-[4-(diethylamino)anilino]propanenitrile
PubChem CID39261332
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name3-[4-(diethylamino)anilino]propanenitrile
SMILESCCN(CC)c1ccc(NCCC#N)cc1
InChIInChI=1S/C13H19N3/c1-3-16(4-2)13-8-6-12(7-9-13)15-11-5-10-14/h6-9,15H,3-5,11H2,1-2H3
InChIKeyGQTRTOASPBPHQE-UHFFFAOYSA-N
XLogP2.86
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(diethylamino)anilino]acetonitrile
CID 63180222
2-[4-(diethylamino)anilino]ethanethiol
CID 83962996
4-N,4-N-diethyl-1-N-(2-ethylsulfonylethyl)benzene-1,4-diamine
CID 55158057
2-[[4-(diethylamino)anilino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367269
3-(4-aminoanilino)propanenitrile
CID 54494405
3-(4-cyanoanilino)-N-[4-(diethylamino)phenyl]propanamide
CID 109041719
4-N,4-N-diethyl-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine
CID 43680115
4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine
CID 115513702
4-N,4-N-diethyl-1-N-(2-phenylethyl)benzene-1,4-diamine
CID 39367289
1-N-(2,2-dimethylpropyl)-4-N,4-N-diethylbenzene-1,4-diamine
CID 54796313
3-[4-(diethylamino)anilino]propanimidamide
CID 83967876
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)anilino]propanenitrile?
The IUPAC name of 3-[4-(diethylamino)anilino]propanenitrile (CID 39261332) is 3-[4-(diethylamino)anilino]propanenitrile.
What is the SMILES notation for 3-[4-(diethylamino)anilino]propanenitrile?
The canonical SMILES for 3-[4-(diethylamino)anilino]propanenitrile is CCN(CC)c1ccc(NCCC#N)cc1.
What is the InChIKey of 3-[4-(diethylamino)anilino]propanenitrile?
The InChIKey is GQTRTOASPBPHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-3-16(4-2)13-8-6-12(7-9-13)15-11-5-10-14/h6-9,15H,3-5,11H2,1-2H3.
What are the key properties of 3-[4-(diethylamino)anilino]propanenitrile?
3-[4-(diethylamino)anilino]propanenitrile has a molecular weight of 217.32 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)anilino]propanenitrile is sourced from PubChem (CID 39261332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).