2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile;ethane

C15H28N2O — CID 142227873

IUPAC2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile;ethane
SMILESC=C/C=C(/COCC(N)C#N)C(=C)C.CC.CC
InChIInChI=1S/C11H16N2O.2C2H6/c1-4-5-10(9(2)3)7-14-8-11(13)6-12;2*1-2/h4-5,11H,1-2,7-8,13H2,3H3;2*1-2H3/b10-5-;;
InChIKeyVIRNXEKYCUKFNK-KGEBAWAISA-N
MW252.40 g/mol
LogP3.59
Rot. Bonds6

About 2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile;ethane

2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile;ethane (PubChem CID 142227873) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile;ethane.

Molecular Properties

Compound Name2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile;ethane
PubChem CID142227873
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile;ethane
SMILESC=C/C=C(/COCC(N)C#N)C(=C)C.CC.CC
InChIInChI=1S/C11H16N2O.2C2H6/c1-4-5-10(9(2)3)7-14-8-11(13)6-12;2*1-2/h4-5,11H,1-2,7-8,13H2,3H3;2*1-2H3/b10-5-;;
InChIKeyVIRNXEKYCUKFNK-KGEBAWAISA-N
XLogP3.59
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
2-amino-3-[(2E)-2-ethenylpenta-2,4-dienoxy]propanenitrile;propane
CID 142227852
1-[(3Z)-2-methylidenehexa-3,5-dienoxy]propan-2-amine
CID 143097683
acetylene;1-[(2Z,4Z)-2-methylhepta-2,4-dienoxy]propan-2-amine
CID 144112486
4-Amino-3-propan-2-yloxycyclohexa-1,5-diene-1-carbonitrile
CID 145312100
1-[(3Z,5Z)-3-methylocta-1,3,5-trien-2-yl]oxypropan-2-amine
CID 168886572
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile;ethane?
The IUPAC name of 2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile;ethane (CID 142227873) is 2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile;ethane.
What is the SMILES notation for 2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile;ethane?
The canonical SMILES for 2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile;ethane is C=C/C=C(/COCC(N)C#N)C(=C)C.CC.CC.
What is the InChIKey of 2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile;ethane?
The InChIKey is VIRNXEKYCUKFNK-KGEBAWAISA-N. The full InChI is InChI=1S/C11H16N2O.2C2H6/c1-4-5-10(9(2)3)7-14-8-11(13)6-12;2*1-2/h4-5,11H,1-2,7-8,13H2,3H3;2*1-2H3/b10-5-;;.
What are the key properties of 2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile;ethane?
2-amino-3-[(2E)-2-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile;ethane has a molecular weight of 252.40 g/mol, XLogP of 3.59, 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-prop-1-en-2-ylpenta-2,4-dienoxy]propanenitrile;ethane is sourced from PubChem (CID 142227873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).