2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile

C17H28N4 — CID 84817292

IUPAC2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile
SMILESCCN(CC)c1ccc(C(C#N)NCCCN(C)C)cc1
InChIInChI=1S/C17H28N4/c1-5-21(6-2)16-10-8-15(9-11-16)17(14-18)19-12-7-13-20(3)4/h8-11,17,19H,5-7,12-13H2,1-4H3
InChIKeyQVBXVKXGRIEGQA-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.64
Rot. Bonds9

About 2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile

2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile (PubChem CID 84817292) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile.

Molecular Properties

Compound Name2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile
PubChem CID84817292
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile
SMILESCCN(CC)c1ccc(C(C#N)NCCCN(C)C)cc1
InChIInChI=1S/C17H28N4/c1-5-21(6-2)16-10-8-15(9-11-16)17(14-18)19-12-7-13-20(3)4/h8-11,17,19H,5-7,12-13H2,1-4H3
InChIKeyQVBXVKXGRIEGQA-UHFFFAOYSA-N
XLogP2.64
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile
CID 112500742
2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile
CID 4253042
N-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide
CID 84817831
2-[3-(diethylamino)propylamino]-2-thiophen-3-ylacetonitrile
CID 84817353
N'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102994146
2-[2-(diethylamino)ethylamino]-2-(4-ethoxyphenyl)acetonitrile
CID 61005956
2-(butylamino)-2-(4-ethoxyphenyl)acetonitrile
CID 82019956
2-(butylamino)-2-[4-(trifluoromethyl)phenyl]acetonitrile
CID 84816571
2-[3-(dimethylamino)propylamino]-2-(1H-indol-3-yl)acetonitrile
CID 84817313
2-(4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115180
2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 55104852
2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 81437582

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile?
The IUPAC name of 2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile (CID 84817292) is 2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile.
What is the SMILES notation for 2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile?
The canonical SMILES for 2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile is CCN(CC)c1ccc(C(C#N)NCCCN(C)C)cc1.
What is the InChIKey of 2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile?
The InChIKey is QVBXVKXGRIEGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-5-21(6-2)16-10-8-15(9-11-16)17(14-18)19-12-7-13-20(3)4/h8-11,17,19H,5-7,12-13H2,1-4H3.
What are the key properties of 2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile?
2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile has a molecular weight of 288.44 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)phenyl]-2-[3-(dimethylamino)propylamino]acetonitrile is sourced from PubChem (CID 84817292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).