4-(4-methoxybutylamino)-2-methylbenzonitrile

C13H18N2O — CID 81273563

IUPAC4-(4-methoxybutylamino)-2-methylbenzonitrile
SMILESCOCCCCNc1ccc(C#N)c(C)c1
InChIInChI=1S/C13H18N2O/c1-11-9-13(6-5-12(11)10-14)15-7-3-4-8-16-2/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyMIJKJORXVXNSDT-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.71
Rot. Bonds6

About 4-(4-methoxybutylamino)-2-methylbenzonitrile

4-(4-methoxybutylamino)-2-methylbenzonitrile (PubChem CID 81273563) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(4-methoxybutylamino)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(4-methoxybutylamino)-2-methylbenzonitrile
PubChem CID81273563
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-(4-methoxybutylamino)-2-methylbenzonitrile
SMILESCOCCCCNc1ccc(C#N)c(C)c1
InChIInChI=1S/C13H18N2O/c1-11-9-13(6-5-12(11)10-14)15-7-3-4-8-16-2/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyMIJKJORXVXNSDT-UHFFFAOYSA-N
XLogP2.71
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(4-methoxybutylamino)benzonitrile
CID 107276201
2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile
CID 114097999
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
3-bromo-N-(4-methoxybutyl)-4-methylaniline
CID 115776882
2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile
CID 104761629
4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile
CID 81273137
2-bromo-4-(2-methoxyethylamino)benzonitrile
CID 107275717
3-bromo-4-fluoro-N-(4-methoxybutyl)aniline
CID 115776909
4-methoxy-2-(5-methoxypentylamino)benzonitrile
CID 114130567
4-[2-(2-methoxyethoxy)ethylamino]benzene-1,2-dicarbonitrile
CID 107789333
2-methyl-4-(2-phenylethylamino)benzonitrile
CID 81273543
5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile
CID 115751952

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybutylamino)-2-methylbenzonitrile?
The IUPAC name of 4-(4-methoxybutylamino)-2-methylbenzonitrile (CID 81273563) is 4-(4-methoxybutylamino)-2-methylbenzonitrile.
What is the SMILES notation for 4-(4-methoxybutylamino)-2-methylbenzonitrile?
The canonical SMILES for 4-(4-methoxybutylamino)-2-methylbenzonitrile is COCCCCNc1ccc(C#N)c(C)c1.
What is the InChIKey of 4-(4-methoxybutylamino)-2-methylbenzonitrile?
The InChIKey is MIJKJORXVXNSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11-9-13(6-5-12(11)10-14)15-7-3-4-8-16-2/h5-6,9,15H,3-4,7-8H2,1-2H3.
What are the key properties of 4-(4-methoxybutylamino)-2-methylbenzonitrile?
4-(4-methoxybutylamino)-2-methylbenzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybutylamino)-2-methylbenzonitrile is sourced from PubChem (CID 81273563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).