3-ethyl-2-(4-methoxyanilino)pentanenitrile

C14H20N2O — CID 61318503

IUPAC3-ethyl-2-(4-methoxyanilino)pentanenitrile
SMILESCCC(CC)C(C#N)Nc1ccc(OC)cc1
InChIInChI=1S/C14H20N2O/c1-4-11(5-2)14(10-15)16-12-6-8-13(17-3)9-7-12/h6-9,11,14,16H,4-5H2,1-3H3
InChIKeyYCGJYPYEQJEQBD-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.44
Rot. Bonds6

About 3-ethyl-2-(4-methoxyanilino)pentanenitrile

3-ethyl-2-(4-methoxyanilino)pentanenitrile (PubChem CID 61318503) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-ethyl-2-(4-methoxyanilino)pentanenitrile.

Molecular Properties

Compound Name3-ethyl-2-(4-methoxyanilino)pentanenitrile
PubChem CID61318503
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-ethyl-2-(4-methoxyanilino)pentanenitrile
SMILESCCC(CC)C(C#N)Nc1ccc(OC)cc1
InChIInChI=1S/C14H20N2O/c1-4-11(5-2)14(10-15)16-12-6-8-13(17-3)9-7-12/h6-9,11,14,16H,4-5H2,1-3H3
InChIKeyYCGJYPYEQJEQBD-UHFFFAOYSA-N
XLogP3.44
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
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-ethyl-2-(3-methoxyanilino)pentanenitrile
CID 61318903
3-ethyl-2-(4-methoxyanilino)pentanamide
CID 61317708
4-[ethoxy(methyl)phosphoryl]-2-(4-methoxyanilino)butanenitrile
CID 90222487
N-(difluoromethyl)-4-methoxyaniline
CID 118609343
2-(4-methoxyanilino)butanamide
CID 61005469
2-(2-chloroanilino)-3-ethylpentanenitrile
CID 61318905
(2S)-2-anilino-2-(4-methoxyphenyl)acetonitrile
CID 899635
2-[(6-methoxynaphthalen-2-yl)amino]propanenitrile
CID 115129936
N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline
CID 101468043
2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 60987304
4-[[[diethoxy(methylidene)-λ5-phosphanyl]-(4-methoxyphenyl)methyl]amino]benzonitrile
CID 134830807
2-(4-methoxyanilino)-2-(3-propylimidazol-4-yl)acetonitrile
CID 66131417

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(4-methoxyanilino)pentanenitrile?
The IUPAC name of 3-ethyl-2-(4-methoxyanilino)pentanenitrile (CID 61318503) is 3-ethyl-2-(4-methoxyanilino)pentanenitrile.
What is the SMILES notation for 3-ethyl-2-(4-methoxyanilino)pentanenitrile?
The canonical SMILES for 3-ethyl-2-(4-methoxyanilino)pentanenitrile is CCC(CC)C(C#N)Nc1ccc(OC)cc1.
What is the InChIKey of 3-ethyl-2-(4-methoxyanilino)pentanenitrile?
The InChIKey is YCGJYPYEQJEQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-4-11(5-2)14(10-15)16-12-6-8-13(17-3)9-7-12/h6-9,11,14,16H,4-5H2,1-3H3.
What are the key properties of 3-ethyl-2-(4-methoxyanilino)pentanenitrile?
3-ethyl-2-(4-methoxyanilino)pentanenitrile has a molecular weight of 232.33 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(4-methoxyanilino)pentanenitrile is sourced from PubChem (CID 61318503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).