4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile

C11H22N2O2 — CID 63028578

IUPAC4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile
SMILESCOCCCOCCC(C#N)NC(C)C
InChIInChI=1S/C11H22N2O2/c1-10(2)13-11(9-12)5-8-15-7-4-6-14-3/h10-11,13H,4-8H2,1-3H3
InChIKeyHOHLJDBQTVJONR-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.32
Rot. Bonds9

About 4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile

4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile (PubChem CID 63028578) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile
PubChem CID63028578
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile
SMILESCOCCCOCCC(C#N)NC(C)C
InChIInChI=1S/C11H22N2O2/c1-10(2)13-11(9-12)5-8-15-7-4-6-14-3/h10-11,13H,4-8H2,1-3H3
InChIKeyHOHLJDBQTVJONR-UHFFFAOYSA-N
XLogP1.32
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-methoxypropoxy)-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-methoxy-2-(propan-2-ylamino)butanenitrile
CID 63028987
4-pentoxy-2-(propan-2-ylamino)butanenitrile
CID 63029610
4-heptoxy-2-(propan-2-ylamino)butanenitrile
CID 63029359
2-amino-4-(3-methoxypropoxy)butanenitrile
CID 63028773
1-(3-methoxypropoxy)-3-methylbutane
CID 18925853
4-[2-methoxyethyl(pentan-3-yl)amino]-2-(propan-2-ylamino)butanenitrile
CID 55144282
4-(4,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanenitrile
CID 114341989
4-(oxolan-3-ylmethoxy)-2-(propan-2-ylamino)butanenitrile
CID 63055439
4-pentan-2-yloxy-2-(propan-2-ylamino)butanenitrile
CID 102983485
4-[2-(3-methoxypropoxy)ethoxy]-2-(propan-2-ylamino)butanamide
CID 103180074
1-methoxy-3-[3-(3-methoxypropoxy)propoxy]propane
CID 6432627
4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile
CID 63055085

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile (CID 63028578) is 4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile is COCCCOCCC(C#N)NC(C)C.
What is the InChIKey of 4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile?
The InChIKey is HOHLJDBQTVJONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-10(2)13-11(9-12)5-8-15-7-4-6-14-3/h10-11,13H,4-8H2,1-3H3.
What are the key properties of 4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile?
4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile has a molecular weight of 214.31 g/mol, XLogP of 1.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 63028578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).