3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile

C18H28N2O — CID 103284816

IUPAC3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
SMILESCCCC(C)COCC(C#N)(NC(C)C)c1ccccc1
InChIInChI=1S/C18H28N2O/c1-5-9-16(4)12-21-14-18(13-19,20-15(2)3)17-10-7-6-8-11-17/h6-8,10-11,15-16,20H,5,9,12,14H2,1-4H3
InChIKeyFLZITNDGNUJNEF-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.86
Rot. Bonds9

About 3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile

3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile (PubChem CID 103284816) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is 3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
PubChem CID103284816
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
SMILESCCCC(C)COCC(C#N)(NC(C)C)c1ccccc1
InChIInChI=1S/C18H28N2O/c1-5-9-16(4)12-21-14-18(13-19,20-15(2)3)17-10-7-6-8-11-17/h6-8,10-11,15-16,20H,5,9,12,14H2,1-4H3
InChIKeyFLZITNDGNUJNEF-UHFFFAOYSA-N
XLogP3.86
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile 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

2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile
CID 63685486
3-(3,3-dimethylbutoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 66227659
2-amino-4-(2-methylpentoxy)-2-phenylbutanenitrile
CID 103284840
3-(2,2-difluoroethoxy)-2-phenyl-2-(propylamino)propanenitrile
CID 82006099
4-butylsulfanyl-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116693027
2-(ethylamino)-2-phenyl-3-(2-propoxyethoxy)propanenitrile
CID 63686596
methyl 2-(methylamino)-3-(2-methylpentoxy)-2-phenylpropanoate
CID 103284850
2-(ethylamino)-3-(2-methylpentoxy)-2-phenylpropanamide
CID 103284960
3-[2-(dimethylamino)ethyl-methylamino]-2-phenyl-2-(propan-2-ylamino)propanenitrile
CID 63698566
2-methyl-6-(2-methylpentoxy)-2-(propan-2-ylamino)hexanenitrile
CID 103284790
4-(4-hydroxybutan-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 116693417
2-(2-methylpentoxy)-1-phenylethanone
CID 103284390

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile (CID 103284816) is 3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile is CCCC(C)COCC(C#N)(NC(C)C)c1ccccc1.
What is the InChIKey of 3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile?
The InChIKey is FLZITNDGNUJNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-5-9-16(4)12-21-14-18(13-19,20-15(2)3)17-10-7-6-8-11-17/h6-8,10-11,15-16,20H,5,9,12,14H2,1-4H3.
What are the key properties of 3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile?
3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile has a molecular weight of 288.43 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpentoxy)-2-phenyl-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 103284816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).