3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile

C13H18N2O2 — CID 43207694

IUPAC3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile
SMILESCOc1ccc(C(C)NCCC#N)c(OC)c1
InChIInChI=1S/C13H18N2O2/c1-10(15-8-4-7-14)12-6-5-11(16-2)9-13(12)17-3/h5-6,9-10,15H,4,8H2,1-3H3
InChIKeyADYAOPAWERKLPY-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.27
Rot. Bonds6

About 3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile

3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile (PubChem CID 43207694) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile
PubChem CID43207694
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile
SMILESCOc1ccc(C(C)NCCC#N)c(OC)c1
InChIInChI=1S/C13H18N2O2/c1-10(15-8-4-7-14)12-6-5-11(16-2)9-13(12)17-3/h5-6,9-10,15H,4,8H2,1-3H3
InChIKeyADYAOPAWERKLPY-UHFFFAOYSA-N
XLogP2.27
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-methoxyphenyl)ethylamino]propanenitrile
CID 43183181
4-[1-(2,4-dimethoxyphenyl)ethylamino]butan-2-ol
CID 64910690
N-[1-(2,4-dimethoxyphenyl)ethyl]but-2-yn-1-amine
CID 115896882
3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile
CID 43183220
(E)-N-[1-(2,4-dimethoxyphenyl)ethyl]pent-3-en-1-amine
CID 113348558
N-[1-(2,4-dimethoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103776970
4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile
CID 81387219
N-[1-(2,4-dimethoxyphenyl)ethyl]-2,2-difluoroethanamine
CID 113303579
2-[1-(2,4-dimethoxyphenyl)ethylamino]ethyl carbamate
CID 83211772
(1S)-1-(2,4-dimethoxyphenyl)-N-methylethanamine
CID 15255377
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 102551497
1-(2,4-dimethoxyphenyl)-N-(2-prop-2-enylsulfanylethyl)ethanamine
CID 103901344

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile?
The IUPAC name of 3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile (CID 43207694) is 3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile.
What is the SMILES notation for 3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile?
The canonical SMILES for 3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile is COc1ccc(C(C)NCCC#N)c(OC)c1.
What is the InChIKey of 3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile?
The InChIKey is ADYAOPAWERKLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10(15-8-4-7-14)12-6-5-11(16-2)9-13(12)17-3/h5-6,9-10,15H,4,8H2,1-3H3.
What are the key properties of 3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile?
3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile has a molecular weight of 234.30 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile is sourced from PubChem (CID 43207694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).