4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile

C13H26N2O2 — CID 106448768

IUPAC4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOCCOCC(C)C
InChIInChI=1S/C13H26N2O2/c1-4-6-15-13(10-14)5-7-16-8-9-17-11-12(2)3/h12-13,15H,4-9,11H2,1-3H3
InChIKeyCFJYAEPAEOFKJF-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.96
Rot. Bonds11

About 4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile

4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile (PubChem CID 106448768) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile
PubChem CID106448768
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOCCOCC(C)C
InChIInChI=1S/C13H26N2O2/c1-4-6-15-13(10-14)5-7-16-8-9-17-11-12(2)3/h12-13,15H,4-9,11H2,1-3H3
InChIKeyCFJYAEPAEOFKJF-UHFFFAOYSA-N
XLogP1.96
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)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-(3-methylbutoxy)-2-(propylamino)butanenitrile
CID 63029560
4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile
CID 63028202
2-(propylamino)-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile
CID 66277224
4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile
CID 107870915
3-[2-(2-methylpropoxy)ethoxy]propanenitrile
CID 106447606
2-(methylamino)-4-(2-methylpentoxy)butanenitrile
CID 103284829
4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile
CID 63029616
3-methyl-1-[2-(2-methylpropoxy)ethoxy]butane
CID 90326526
1-(2-methylpropoxy)-N-propylbutan-2-amine
CID 62041041
2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile
CID 63028844
4-pentoxy-2-(propan-2-ylamino)butanenitrile
CID 63029610
N-[2-(3-methylbutoxy)ethyl]hex-1-yn-3-amine
CID 106229882

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile?
The IUPAC name of 4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile (CID 106448768) is 4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile?
The canonical SMILES for 4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile is CCCNC(C#N)CCOCCOCC(C)C.
What is the InChIKey of 4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile?
The InChIKey is CFJYAEPAEOFKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-4-6-15-13(10-14)5-7-16-8-9-17-11-12(2)3/h12-13,15H,4-9,11H2,1-3H3.
What are the key properties of 4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile?
4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile has a molecular weight of 242.36 g/mol, XLogP of 1.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile is sourced from PubChem (CID 106448768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).