(3Z,5E)-4-methanimidoylhepta-1,3,5-trien-3-amine

C8H12N2 — CID 126633066

IUPAC(3Z,5E)-4-methanimidoylhepta-1,3,5-trien-3-amine
SMILES[H]/N=C/C(/C=C/C)=C(\N)C=C
InChIInChI=1S/C8H12N2/c1-3-5-7(6-9)8(10)4-2/h3-6,9H,2,10H2,1H3/b5-3+,8-7-,9-6+
InChIKeyWKKBANHEAYSQMM-VCUYHMSNSA-N
MW136.20 g/mol
LogP1.61
Rot. Bonds3

About (3Z,5E)-4-methanimidoylhepta-1,3,5-trien-3-amine

(3Z,5E)-4-methanimidoylhepta-1,3,5-trien-3-amine (PubChem CID 126633066) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is (3Z,5E)-4-methanimidoylhepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3Z,5E)-4-methanimidoylhepta-1,3,5-trien-3-amine
PubChem CID126633066
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name(3Z,5E)-4-methanimidoylhepta-1,3,5-trien-3-amine
SMILES[H]/N=C/C(/C=C/C)=C(\N)C=C
InChIInChI=1S/C8H12N2/c1-3-5-7(6-9)8(10)4-2/h3-6,9H,2,10H2,1H3/b5-3+,8-7-,9-6+
InChIKeyWKKBANHEAYSQMM-VCUYHMSNSA-N
XLogP1.61
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-4-methanimidoylhepta-1,3,5-trien-3-amine?
The IUPAC name of (3Z,5E)-4-methanimidoylhepta-1,3,5-trien-3-amine (CID 126633066) is (3Z,5E)-4-methanimidoylhepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3Z,5E)-4-methanimidoylhepta-1,3,5-trien-3-amine?
The canonical SMILES for (3Z,5E)-4-methanimidoylhepta-1,3,5-trien-3-amine is [H]/N=C/C(/C=C/C)=C(\N)C=C.
What is the InChIKey of (3Z,5E)-4-methanimidoylhepta-1,3,5-trien-3-amine?
The InChIKey is WKKBANHEAYSQMM-VCUYHMSNSA-N. The full InChI is InChI=1S/C8H12N2/c1-3-5-7(6-9)8(10)4-2/h3-6,9H,2,10H2,1H3/b5-3+,8-7-,9-6+.
What are the key properties of (3Z,5E)-4-methanimidoylhepta-1,3,5-trien-3-amine?
(3Z,5E)-4-methanimidoylhepta-1,3,5-trien-3-amine has a molecular weight of 136.20 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-4-methanimidoylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 126633066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).