5-(2,5-dimethoxyanilino)pentanenitrile

C13H18N2O2 — CID 60680727

IUPAC5-(2,5-dimethoxyanilino)pentanenitrile
SMILESCOc1ccc(OC)c(NCCCCC#N)c1
InChIInChI=1S/C13H18N2O2/c1-16-11-6-7-13(17-2)12(10-11)15-9-5-3-4-8-14/h6-7,10,15H,3-5,9H2,1-2H3
InChIKeyAPCLKVZTKAACFT-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.81
Rot. Bonds7

About 5-(2,5-dimethoxyanilino)pentanenitrile

5-(2,5-dimethoxyanilino)pentanenitrile (PubChem CID 60680727) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-(2,5-dimethoxyanilino)pentanenitrile.

Molecular Properties

Compound Name5-(2,5-dimethoxyanilino)pentanenitrile
PubChem CID60680727
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name5-(2,5-dimethoxyanilino)pentanenitrile
SMILESCOc1ccc(OC)c(NCCCCC#N)c1
InChIInChI=1S/C13H18N2O2/c1-16-11-6-7-13(17-2)12(10-11)15-9-5-3-4-8-14/h6-7,10,15H,3-5,9H2,1-2H3
InChIKeyAPCLKVZTKAACFT-UHFFFAOYSA-N
XLogP2.81
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(5-chloro-2-methoxyanilino)pentanenitrile
CID 60678778
N-(2,5-dimethoxyphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28575908
N'-tert-butyl-N-(2,5-dimethoxyphenyl)ethane-1,2-diamine
CID 54807795
2,5-dimethoxy-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 54797025
2,5-dimethoxy-N-(3-methoxy-3-methylbutyl)aniline
CID 103033084
N'-(2,5-dimethoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806144
(2,5-dimethoxyphenyl)cyanamide
CID 54806316
2,5-dimethoxy-N-(3-methylbut-3-enyl)aniline
CID 114471918
5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile
CID 115884218
N-(3-chlorophenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine
CID 54806452
3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile
CID 115230722
2-methoxy-5-methyl-N-[4-(4-methylphenoxy)butyl]aniline
CID 82096579

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethoxyanilino)pentanenitrile?
The IUPAC name of 5-(2,5-dimethoxyanilino)pentanenitrile (CID 60680727) is 5-(2,5-dimethoxyanilino)pentanenitrile.
What is the SMILES notation for 5-(2,5-dimethoxyanilino)pentanenitrile?
The canonical SMILES for 5-(2,5-dimethoxyanilino)pentanenitrile is COc1ccc(OC)c(NCCCCC#N)c1.
What is the InChIKey of 5-(2,5-dimethoxyanilino)pentanenitrile?
The InChIKey is APCLKVZTKAACFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-16-11-6-7-13(17-2)12(10-11)15-9-5-3-4-8-14/h6-7,10,15H,3-5,9H2,1-2H3.
What are the key properties of 5-(2,5-dimethoxyanilino)pentanenitrile?
5-(2,5-dimethoxyanilino)pentanenitrile has a molecular weight of 234.30 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethoxyanilino)pentanenitrile is sourced from PubChem (CID 60680727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).