2-(4-methoxyanilino)-2-methylpentanenitrile

C13H18N2O — CID 60988166

IUPAC2-(4-methoxyanilino)-2-methylpentanenitrile
SMILESCCCC(C)(C#N)Nc1ccc(OC)cc1
InChIInChI=1S/C13H18N2O/c1-4-9-13(2,10-14)15-11-5-7-12(16-3)8-6-11/h5-8,15H,4,9H2,1-3H3
InChIKeyAZYVDELUTBQERK-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.19
Rot. Bonds5

About 2-(4-methoxyanilino)-2-methylpentanenitrile

2-(4-methoxyanilino)-2-methylpentanenitrile (PubChem CID 60988166) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-(4-methoxyanilino)-2-methylpentanenitrile
PubChem CID60988166
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-(4-methoxyanilino)-2-methylpentanenitrile
SMILESCCCC(C)(C#N)Nc1ccc(OC)cc1
InChIInChI=1S/C13H18N2O/c1-4-9-13(2,10-14)15-11-5-7-12(16-3)8-6-11/h5-8,15H,4,9H2,1-3H3
InChIKeyAZYVDELUTBQERK-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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

2-(4-bromoanilino)-2-methylheptanenitrile
CID 80557269
methyl 2-(4-methoxyanilino)-2-methylpentanoate
CID 54890065
2-(4-fluoroanilino)-2-methylheptanenitrile
CID 80557640
3-hydroxy-2-(4-methoxyphenyl)-3-propylhexanenitrile
CID 143207449
2-(3-fluoroanilino)-2-methylpentanenitrile
CID 60990230
2-(4-methoxyanilino)-2-methylpentanamide
CID 54889125
ethyl 2-(4-methoxyanilino)-2-propylpentanoate
CID 60991340
2-(ethylamino)-4-(4-methoxyphenoxy)-2-methylpentanenitrile
CID 64727805
2-(4-bromoanilino)-4-methoxy-2,4-dimethylpentanenitrile
CID 54886416
N-(2-cyanobutan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 61119783
2-(4-methoxyanilino)-2-phenylpentan-1-ol
CID 61045133
methyl 2-ethyl-2-(4-methoxyanilino)hexanoate
CID 63952851

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-2-methylpentanenitrile?
The IUPAC name of 2-(4-methoxyanilino)-2-methylpentanenitrile (CID 60988166) is 2-(4-methoxyanilino)-2-methylpentanenitrile.
What is the SMILES notation for 2-(4-methoxyanilino)-2-methylpentanenitrile?
The canonical SMILES for 2-(4-methoxyanilino)-2-methylpentanenitrile is CCCC(C)(C#N)Nc1ccc(OC)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-2-methylpentanenitrile?
The InChIKey is AZYVDELUTBQERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-4-9-13(2,10-14)15-11-5-7-12(16-3)8-6-11/h5-8,15H,4,9H2,1-3H3.
What are the key properties of 2-(4-methoxyanilino)-2-methylpentanenitrile?
2-(4-methoxyanilino)-2-methylpentanenitrile has a molecular weight of 218.30 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-2-methylpentanenitrile is sourced from PubChem (CID 60988166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).