5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile

C13H24N2O — CID 115770543

IUPAC5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile
SMILESC=CCCOCCNCC(C)(C)CCC#N
InChIInChI=1S/C13H24N2O/c1-4-5-10-16-11-9-15-12-13(2,3)7-6-8-14/h4,15H,1,5-7,9-12H2,2-3H3
InChIKeyYVPLDNXDHNMTJQ-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.50
Rot. Bonds10

About 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile

5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile (PubChem CID 115770543) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile
PubChem CID115770543
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile
SMILESC=CCCOCCNCC(C)(C)CCC#N
InChIInChI=1S/C13H24N2O/c1-4-5-10-16-11-9-15-12-13(2,3)7-6-8-14/h4,15H,1,5-7,9-12H2,2-3H3
InChIKeyYVPLDNXDHNMTJQ-UHFFFAOYSA-N
XLogP2.50
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile?
The IUPAC name of 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile (CID 115770543) is 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile is C=CCCOCCNCC(C)(C)CCC#N.
What is the InChIKey of 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile?
The InChIKey is YVPLDNXDHNMTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-4-5-10-16-11-9-15-12-13(2,3)7-6-8-14/h4,15H,1,5-7,9-12H2,2-3H3.
What are the key properties of 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile?
5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile has a molecular weight of 224.35 g/mol, XLogP of 2.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-but-3-enoxyethylamino)-4,4-dimethylpentanenitrile is sourced from PubChem (CID 115770543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).