3-[1-(2-methoxyphenyl)ethylamino]propanenitrile

C12H16N2O — CID 43183181

IUPAC3-[1-(2-methoxyphenyl)ethylamino]propanenitrile
SMILESCOc1ccccc1C(C)NCCC#N
InChIInChI=1S/C12H16N2O/c1-10(14-9-5-8-13)11-6-3-4-7-12(11)15-2/h3-4,6-7,10,14H,5,9H2,1-2H3
InChIKeyFZCLPDILZVYDBT-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.26
Rot. Bonds5

About 3-[1-(2-methoxyphenyl)ethylamino]propanenitrile

3-[1-(2-methoxyphenyl)ethylamino]propanenitrile (PubChem CID 43183181) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-[1-(2-methoxyphenyl)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-methoxyphenyl)ethylamino]propanenitrile
PubChem CID43183181
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-[1-(2-methoxyphenyl)ethylamino]propanenitrile
SMILESCOc1ccccc1C(C)NCCC#N
InChIInChI=1S/C12H16N2O/c1-10(14-9-5-8-13)11-6-3-4-7-12(11)15-2/h3-4,6-7,10,14H,5,9H2,1-2H3
InChIKeyFZCLPDILZVYDBT-UHFFFAOYSA-N
XLogP2.26
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-(2-methoxyphenyl)ethylamino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile
CID 81387219
3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile
CID 43183220
3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile
CID 43207694
3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]propanenitrile
CID 28728329
N'-[1-(2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 60887758
3,3,3-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]propan-1-amine
CID 81397407
(1R)-1-(2-methoxyphenyl)-N-(2-propoxyethyl)ethanamine
CID 106452312
N',N'-diethyl-N-[1-(2-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 43194008
(1R)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-1-(2-methoxyphenyl)ethanamine
CID 104562658
4-[[(1S)-1-(2-methylphenyl)ethyl]amino]butanenitrile
CID 81374879
N-[2-[1-(2-methoxyphenyl)ethylamino]ethyl]-2-methylpropanamide
CID 43202951
4,4,4-trifluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]butan-1-amine
CID 113326391

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyphenyl)ethylamino]propanenitrile?
The IUPAC name of 3-[1-(2-methoxyphenyl)ethylamino]propanenitrile (CID 43183181) is 3-[1-(2-methoxyphenyl)ethylamino]propanenitrile.
What is the SMILES notation for 3-[1-(2-methoxyphenyl)ethylamino]propanenitrile?
The canonical SMILES for 3-[1-(2-methoxyphenyl)ethylamino]propanenitrile is COc1ccccc1C(C)NCCC#N.
What is the InChIKey of 3-[1-(2-methoxyphenyl)ethylamino]propanenitrile?
The InChIKey is FZCLPDILZVYDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-10(14-9-5-8-13)11-6-3-4-7-12(11)15-2/h3-4,6-7,10,14H,5,9H2,1-2H3.
What are the key properties of 3-[1-(2-methoxyphenyl)ethylamino]propanenitrile?
3-[1-(2-methoxyphenyl)ethylamino]propanenitrile has a molecular weight of 204.27 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyphenyl)ethylamino]propanenitrile is sourced from PubChem (CID 43183181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).