4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile

C15H22N2O — CID 63027852

IUPAC4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile
SMILESCc1cccc(OCCC(C#N)NC(C)C)c1C
InChIInChI=1S/C15H22N2O/c1-11(2)17-14(10-16)8-9-18-15-7-5-6-12(3)13(15)4/h5-7,11,14,17H,8-9H2,1-4H3
InChIKeyJOGWMBQZTXHDMA-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.96
Rot. Bonds6

About 4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile

4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile (PubChem CID 63027852) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile
PubChem CID63027852
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile
SMILESCc1cccc(OCCC(C#N)NC(C)C)c1C
InChIInChI=1S/C15H22N2O/c1-11(2)17-14(10-16)8-9-18-15-7-5-6-12(3)13(15)4/h5-7,11,14,17H,8-9H2,1-4H3
InChIKeyJOGWMBQZTXHDMA-UHFFFAOYSA-N
XLogP2.96
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile 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-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63027275
4-(2-methyl-5-propan-2-ylphenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63029815
4-(4-ethoxyphenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63028231
3-(2,3-dimethylphenoxy)-2-methylpropanenitrile
CID 43367428
4-(3-methylsulfonylphenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63029622
1,2-dimethyl-3-(4-methylpentoxy)benzene
CID 103432295
4-[4-(hydroxymethyl)-2-methoxyphenoxy]-2-(propan-2-ylamino)butanenitrile
CID 107744385
3-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)propan-1-ol
CID 64804810
4-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile
CID 82137772
3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile
CID 82137720
1-amino-5-(2,3-dimethylphenoxy)pentan-3-ol
CID 112508032
1-(2-chloroethoxy)-2,3-dimethylbenzene
CID 15086422

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile (CID 63027852) is 4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile is Cc1cccc(OCCC(C#N)NC(C)C)c1C.
What is the InChIKey of 4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile?
The InChIKey is JOGWMBQZTXHDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11(2)17-14(10-16)8-9-18-15-7-5-6-12(3)13(15)4/h5-7,11,14,17H,8-9H2,1-4H3.
What are the key properties of 4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile?
4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile has a molecular weight of 246.35 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 63027852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).