3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile

C13H18N2O — CID 115230759

IUPAC3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile
SMILESCCc1cc(N(C)CCC#N)ccc1OC
InChIInChI=1S/C13H18N2O/c1-4-11-10-12(6-7-13(11)16-3)15(2)9-5-8-14/h6-7,10H,4-5,9H2,1-3H3
InChIKeyJSRPDMUEODMOPV-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.61
Rot. Bonds5

About 3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile

3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile (PubChem CID 115230759) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile.

Molecular Properties

Compound Name3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile
PubChem CID115230759
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile
SMILESCCc1cc(N(C)CCC#N)ccc1OC
InChIInChI=1S/C13H18N2O/c1-4-11-10-12(6-7-13(11)16-3)15(2)9-5-8-14/h6-7,10H,4-5,9H2,1-3H3
InChIKeyJSRPDMUEODMOPV-UHFFFAOYSA-N
XLogP2.61
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile
CID 115230729
4-(3-ethyl-4-methoxy-N-methylanilino)-3-oxobutanenitrile
CID 117038334
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 115230942
3-(3-ethyl-4-methoxyphenyl)sulfonylpropanenitrile
CID 116855311
4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172
3-ethyl-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210219
2-[2-(3-ethyl-4-methoxyphenyl)ethyl-methylamino]acetonitrile
CID 115131363
2-(3-ethyl-4-methoxyanilino)acetonitrile
CID 115130737
methyl 4-[2-cyanoethyl(methyl)amino]benzoate
CID 117029429
3-ethyl-4-methoxy-N-methyl-N-(piperidin-4-ylmethyl)aniline
CID 115209878
3-[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]propanenitrile
CID 115231191
4-(dimethylamino)-2-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 112508618

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile?
The IUPAC name of 3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile (CID 115230759) is 3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile.
What is the SMILES notation for 3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile?
The canonical SMILES for 3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile is CCc1cc(N(C)CCC#N)ccc1OC.
What is the InChIKey of 3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile?
The InChIKey is JSRPDMUEODMOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-4-11-10-12(6-7-13(11)16-3)15(2)9-5-8-14/h6-7,10H,4-5,9H2,1-3H3.
What are the key properties of 3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile?
3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-methoxy-N-methylanilino)propanenitrile is sourced from PubChem (CID 115230759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).