(2E)-2-[amino-(3-propylanilino)methylidene]-4-methylhex-3-enenitrile

C17H23N3 — CID 142854366

IUPAC(2E)-2-[amino-(3-propylanilino)methylidene]-4-methylhex-3-enenitrile
SMILESCCCc1cccc(N/C(N)=C(/C#N)C=C(C)CC)c1
InChIInChI=1S/C17H23N3/c1-4-7-14-8-6-9-16(11-14)20-17(19)15(12-18)10-13(3)5-2/h6,8-11,20H,4-5,7,19H2,1-3H3/b13-10?,17-15+
InChIKeyJAXHFDYWCPKSEN-LLOWZGCGSA-N
MW269.39 g/mol
LogP4.10
Rot. Bonds6

About (2E)-2-[amino-(3-propylanilino)methylidene]-4-methylhex-3-enenitrile

(2E)-2-[amino-(3-propylanilino)methylidene]-4-methylhex-3-enenitrile (PubChem CID 142854366) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is (2E)-2-[amino-(3-propylanilino)methylidene]-4-methylhex-3-enenitrile.

Molecular Properties

Compound Name(2E)-2-[amino-(3-propylanilino)methylidene]-4-methylhex-3-enenitrile
PubChem CID142854366
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name(2E)-2-[amino-(3-propylanilino)methylidene]-4-methylhex-3-enenitrile
SMILESCCCc1cccc(N/C(N)=C(/C#N)C=C(C)CC)c1
InChIInChI=1S/C17H23N3/c1-4-7-14-8-6-9-16(11-14)20-17(19)15(12-18)10-13(3)5-2/h6,8-11,20H,4-5,7,19H2,1-3H3/b13-10?,17-15+
InChIKeyJAXHFDYWCPKSEN-LLOWZGCGSA-N
XLogP4.10
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[amino-(3-propylanilino)methylidene]-4-methylhex-3-enenitrile?
The IUPAC name of (2E)-2-[amino-(3-propylanilino)methylidene]-4-methylhex-3-enenitrile (CID 142854366) is (2E)-2-[amino-(3-propylanilino)methylidene]-4-methylhex-3-enenitrile.
What is the SMILES notation for (2E)-2-[amino-(3-propylanilino)methylidene]-4-methylhex-3-enenitrile?
The canonical SMILES for (2E)-2-[amino-(3-propylanilino)methylidene]-4-methylhex-3-enenitrile is CCCc1cccc(N/C(N)=C(/C#N)C=C(C)CC)c1.
What is the InChIKey of (2E)-2-[amino-(3-propylanilino)methylidene]-4-methylhex-3-enenitrile?
The InChIKey is JAXHFDYWCPKSEN-LLOWZGCGSA-N. The full InChI is InChI=1S/C17H23N3/c1-4-7-14-8-6-9-16(11-14)20-17(19)15(12-18)10-13(3)5-2/h6,8-11,20H,4-5,7,19H2,1-3H3/b13-10?,17-15+.
What are the key properties of (2E)-2-[amino-(3-propylanilino)methylidene]-4-methylhex-3-enenitrile?
(2E)-2-[amino-(3-propylanilino)methylidene]-4-methylhex-3-enenitrile has a molecular weight of 269.39 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[amino-(3-propylanilino)methylidene]-4-methylhex-3-enenitrile is sourced from PubChem (CID 142854366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).