3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile

C13H19N3 — CID 43771530

IUPAC3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile
SMILESCC(NCCC#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H19N3/c1-11(15-10-4-9-14)12-5-7-13(8-6-12)16(2)3/h5-8,11,15H,4,10H2,1-3H3
InChIKeyWMAOEKZUILIBOW-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.32
Rot. Bonds5

About 3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile

3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile (PubChem CID 43771530) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile
PubChem CID43771530
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile
SMILESCC(NCCC#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H19N3/c1-11(15-10-4-9-14)12-5-7-13(8-6-12)16(2)3/h5-8,11,15H,4,10H2,1-3H3
InChIKeyWMAOEKZUILIBOW-UHFFFAOYSA-N
XLogP2.32
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-chlorophenyl)ethylamino]propanenitrile
CID 43183179
N'-[1-[4-(dimethylamino)phenyl]ethyl]propane-1,3-diamine
CID 60893556
N-[1-[4-(dimethylamino)phenyl]ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62635758
3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile
CID 43207709
4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile
CID 81348362
2-[N-(cyanomethyl)-4-[1-(propylamino)ethyl]anilino]acetonitrile
CID 43284110
2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile
CID 4253042
4-[1-[2-(4-fluorophenyl)ethylamino]ethyl]-N,N-dimethylaniline
CID 43758274
N,N-dimethyl-4-[1-(3-methylsulfonylpropylamino)ethyl]aniline
CID 54904902
N,N-dimethyl-4-[1-(prop-2-enylamino)ethyl]aniline
CID 43755380
3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanenitrile
CID 81360357
3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
CID 43207707

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile?
The IUPAC name of 3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile (CID 43771530) is 3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile.
What is the SMILES notation for 3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile?
The canonical SMILES for 3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile is CC(NCCC#N)c1ccc(N(C)C)cc1.
What is the InChIKey of 3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile?
The InChIKey is WMAOEKZUILIBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-11(15-10-4-9-14)12-5-7-13(8-6-12)16(2)3/h5-8,11,15H,4,10H2,1-3H3.
What are the key properties of 3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile?
3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile has a molecular weight of 217.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(dimethylamino)phenyl]ethylamino]propanenitrile is sourced from PubChem (CID 43771530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).