2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile;propane

C13H22N2O — CID 142227852

IUPAC2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile;propane
SMILESC=C/C=C(\C=C)COCC(N)C#N.CCC
InChIInChI=1S/C10H14N2O.C3H8/c1-3-5-9(4-2)7-13-8-10(12)6-11;1-3-2/h3-5,10H,1-2,7-8,12H2;3H2,1-2H3/b9-5+;
InChIKeyIGSSYBJDGYEELN-SZKNIZGXSA-N
MW222.33 g/mol
LogP2.57
Rot. Bonds6

About 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile;propane

2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile;propane (PubChem CID 142227852) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile;propane.

Molecular Properties

Compound Name2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile;propane
PubChem CID142227852
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile;propane
SMILESC=C/C=C(\C=C)COCC(N)C#N.CCC
InChIInChI=1S/C10H14N2O.C3H8/c1-3-5-9(4-2)7-13-8-10(12)6-11;1-3-2/h3-5,10H,1-2,7-8,12H2;3H2,1-2H3/b9-5+;
InChIKeyIGSSYBJDGYEELN-SZKNIZGXSA-N
XLogP2.57
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile;propane 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

(Z,2E)-5-(2-aminoethoxy)-2-ethylidenepent-3-enenitrile
CID 88919297
1-[(2E)-2-ethenylpenta-2,4-dienoxy]propan-2-amine
CID 141848142
3-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-(methylamino)butanenitrile
CID 142227664
2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile;ethane
CID 142227873
1-[(3Z)-2-methylidenehexa-3,5-dienoxy]propan-2-amine
CID 143097683
4-Amino-3-propan-2-yloxycyclohexa-1,5-diene-1-carbonitrile
CID 145312100
ethane;1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine
CID 145473105
1-(Cyclohexa-1,5-dien-1-ylmethoxy)propan-2-amine
CID 141865530
2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile
CID 142227853
2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile
CID 142227874
1-[(2Z,4Z)-2-methylhepta-2,4-dienoxy]propan-2-amine
CID 144112487
1-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxypropan-2-amine
CID 145473106

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile;propane?
The IUPAC name of 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile;propane (CID 142227852) is 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile;propane.
What is the SMILES notation for 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile;propane?
The canonical SMILES for 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile;propane is C=C/C=C(\C=C)COCC(N)C#N.CCC.
What is the InChIKey of 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile;propane?
The InChIKey is IGSSYBJDGYEELN-SZKNIZGXSA-N. The full InChI is InChI=1S/C10H14N2O.C3H8/c1-3-5-9(4-2)7-13-8-10(12)6-11;1-3-2/h3-5,10H,1-2,7-8,12H2;3H2,1-2H3/b9-5+;.
What are the key properties of 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile;propane?
2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile;propane has a molecular weight of 222.33 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile;propane is sourced from PubChem (CID 142227852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).