4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile

C14H20N2O — CID 81279557

IUPAC4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile
SMILESCCCC(COC)Nc1ccc(C#N)c(C)c1
InChIInChI=1S/C14H20N2O/c1-4-5-14(10-17-3)16-13-7-6-12(9-15)11(2)8-13/h6-8,14,16H,4-5,10H2,1-3H3
InChIKeyBHNCSTCGDYSCLQ-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.09
Rot. Bonds6

About 4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile

4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile (PubChem CID 81279557) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile
PubChem CID81279557
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile
SMILESCCCC(COC)Nc1ccc(C#N)c(C)c1
InChIInChI=1S/C14H20N2O/c1-4-5-14(10-17-3)16-13-7-6-12(9-15)11(2)8-13/h6-8,14,16H,4-5,10H2,1-3H3
InChIKeyBHNCSTCGDYSCLQ-UHFFFAOYSA-N
XLogP3.09
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-methoxybutan-2-ylamino)benzene-1,2-dicarbonitrile
CID 107788180
4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid
CID 81281965
4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile
CID 81273137
2-methyl-4-(octan-2-ylamino)benzonitrile
CID 81273026
4-(3-ethylpentan-2-ylamino)-2-methylbenzonitrile
CID 81279555
4-(4-methoxybutylamino)-2-methylbenzonitrile
CID 81273563
2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129
2-amino-4-(octan-4-ylamino)benzonitrile
CID 106022405
4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile
CID 81279649
2-fluoro-4-(octan-4-ylamino)benzonitrile
CID 106024605
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile
CID 81279647
2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile
CID 104761629

Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile?
The IUPAC name of 4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile (CID 81279557) is 4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile.
What is the SMILES notation for 4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile?
The canonical SMILES for 4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile is CCCC(COC)Nc1ccc(C#N)c(C)c1.
What is the InChIKey of 4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile?
The InChIKey is BHNCSTCGDYSCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-4-5-14(10-17-3)16-13-7-6-12(9-15)11(2)8-13/h6-8,14,16H,4-5,10H2,1-3H3.
What are the key properties of 4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile?
4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile has a molecular weight of 232.33 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile is sourced from PubChem (CID 81279557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).