5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile

C15H22N2O2 — CID 115884039

IUPAC5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile
SMILESCOc1ccc(NCC(C)(C)CCC#N)c(OC)c1
InChIInChI=1S/C15H22N2O2/c1-15(2,8-5-9-16)11-17-13-7-6-12(18-3)10-14(13)19-4/h6-7,10,17H,5,8,11H2,1-4H3
InChIKeyOFEXDPYLVDCDRV-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.45
Rot. Bonds7

About 5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile

5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile (PubChem CID 115884039) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile
PubChem CID115884039
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile
SMILESCOc1ccc(NCC(C)(C)CCC#N)c(OC)c1
InChIInChI=1S/C15H22N2O2/c1-15(2,8-5-9-16)11-17-13-7-6-12(18-3)10-14(13)19-4/h6-7,10,17H,5,8,11H2,1-4H3
InChIKeyOFEXDPYLVDCDRV-UHFFFAOYSA-N
XLogP3.45
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(difluoromethoxy)-5-methoxyanilino]-4,4-dimethylpentanenitrile
CID 115884218
4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile
CID 65247502
2-(2,4-dimethoxyanilino)-2-methylpropanenitrile
CID 82127644
methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643628
1-(2,4-dimethoxyanilino)-2-phenylpropan-2-ol
CID 62375323
2,4-dimethoxy-N-pent-4-ynylaniline
CID 115871890
5-[(2,4-dimethoxyanilino)methyl]thiophene-2-carbonitrile
CID 115675634
5-(2,5-dimethoxyanilino)pentanenitrile
CID 60680727
2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile
CID 106145010
2,4-dimethoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 18316983
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
2,4-dimethoxy-N-methylaniline;ethane
CID 143206191

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile?
The IUPAC name of 5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile (CID 115884039) is 5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile is COc1ccc(NCC(C)(C)CCC#N)c(OC)c1.
What is the InChIKey of 5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile?
The InChIKey is OFEXDPYLVDCDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,8-5-9-16)11-17-13-7-6-12(18-3)10-14(13)19-4/h6-7,10,17H,5,8,11H2,1-4H3.
What are the key properties of 5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile?
5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile has a molecular weight of 262.35 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile is sourced from PubChem (CID 115884039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).