3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile

C13H18N2O — CID 43183220

IUPAC3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile
SMILESCOc1ccc(C)cc1C(C)NCCC#N
InChIInChI=1S/C13H18N2O/c1-10-5-6-13(16-3)12(9-10)11(2)15-8-4-7-14/h5-6,9,11,15H,4,8H2,1-3H3
InChIKeyFUZSHCHFSCODCG-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.57
Rot. Bonds5

About 3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile

3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile (PubChem CID 43183220) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile
PubChem CID43183220
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile
SMILESCOc1ccc(C)cc1C(C)NCCC#N
InChIInChI=1S/C13H18N2O/c1-10-5-6-13(16-3)12(9-10)11(2)15-8-4-7-14/h5-6,9,11,15H,4,8H2,1-3H3
InChIKeyFUZSHCHFSCODCG-UHFFFAOYSA-N
XLogP2.57
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
3-[1-(2,4-dimethoxyphenyl)ethylamino]propanenitrile
CID 43207694
4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile
CID 81387219
N-(2-cyclobutylethyl)-1-(2-methoxy-5-methylphenyl)ethanamine
CID 113348858
1-(2-methoxy-5-methylphenyl)-N-[2-(2-methylphenyl)ethyl]ethanamine
CID 79756686
4-amino-4-(2-methoxy-5-methylphenyl)butanenitrile
CID 116939962
3-ethenoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine
CID 43207324
1-(2-methoxy-5-methylphenyl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 60695784
N-benzyl-1-(2-methoxy-5-methylphenyl)ethanamine
CID 43177527
N-[(2,4-dimethylphenyl)methyl]-1-(2-methoxy-5-methylphenyl)ethanamine
CID 43225415
N-ethyl-2-[1-(2-methoxy-5-methylphenyl)ethylamino]ethanesulfonamide
CID 103901999
2-[2-[1-(ethylamino)ethyl]-4-methylphenoxy]acetonitrile
CID 60887297

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile?
The IUPAC name of 3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile (CID 43183220) is 3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile.
What is the SMILES notation for 3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile?
The canonical SMILES for 3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile is COc1ccc(C)cc1C(C)NCCC#N.
What is the InChIKey of 3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile?
The InChIKey is FUZSHCHFSCODCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-5-6-13(16-3)12(9-10)11(2)15-8-4-7-14/h5-6,9,11,15H,4,8H2,1-3H3.
What are the key properties of 3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile?
3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxy-5-methylphenyl)ethylamino]propanenitrile is sourced from PubChem (CID 43183220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).