4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile

C13H18N2O — CID 81273137

IUPAC4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile
SMILESCOCC(C)CNc1ccc(C#N)c(C)c1
InChIInChI=1S/C13H18N2O/c1-10(9-16-3)8-15-13-5-4-12(7-14)11(2)6-13/h4-6,10,15H,8-9H2,1-3H3
InChIKeyFEVIWAJOCAJXAV-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.56
Rot. Bonds5

About 4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile

4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile (PubChem CID 81273137) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile
PubChem CID81273137
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile
SMILESCOCC(C)CNc1ccc(C#N)c(C)c1
InChIInChI=1S/C13H18N2O/c1-10(9-16-3)8-15-13-5-4-12(7-14)11(2)6-13/h4-6,10,15H,8-9H2,1-3H3
InChIKeyFEVIWAJOCAJXAV-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile
CID 104761629
4-(4-methoxybutylamino)-2-methylbenzonitrile
CID 81273563
4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile
CID 81279522
2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile
CID 114097999
4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile
CID 81279557
4-(benzylamino)-2-methylbenzonitrile
CID 81272992
4-(2-methoxypropylamino)benzene-1,2-dicarbonitrile
CID 107789366
3-[(4-cyano-3-methylanilino)methyl]-5-methylhexanoic acid
CID 81273613
4-[(2-amino-2-methylpropyl)amino]-2-methylbenzonitrile
CID 115303800
4-chloro-3-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 107272154
3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 116501354
2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
CID 114200100

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile?
The IUPAC name of 4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile (CID 81273137) is 4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile?
The canonical SMILES for 4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile is COCC(C)CNc1ccc(C#N)c(C)c1.
What is the InChIKey of 4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile?
The InChIKey is FEVIWAJOCAJXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10(9-16-3)8-15-13-5-4-12(7-14)11(2)6-13/h4-6,10,15H,8-9H2,1-3H3.
What are the key properties of 4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile?
4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile is sourced from PubChem (CID 81273137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).