1-N-[(3E)-6-iminohexa-3,5-dienyl]-2-N-methylprop-2-ene-1,2-diamine

C10H17N3 — CID 138645601

IUPAC1-N-[(3E)-6-iminohexa-3,5-dienyl]-2-N-methylprop-2-ene-1,2-diamine
SMILESC=C(CNCC/C=C/C=C=N)NC
InChIInChI=1S/C10H17N3/c1-10(12-2)9-13-8-6-4-3-5-7-11/h3-5,11-13H,1,6,8-9H2,2H3/b4-3+
InChIKeyJVQYKPDKORYTKH-ONEGZZNKSA-N
MW179.27 g/mol
LogP1.06
Rot. Bonds7

About 1-N-[(3E)-6-iminohexa-3,5-dienyl]-2-N-methylprop-2-ene-1,2-diamine

1-N-[(3E)-6-iminohexa-3,5-dienyl]-2-N-methylprop-2-ene-1,2-diamine (PubChem CID 138645601) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 1-N-[(3E)-6-iminohexa-3,5-dienyl]-2-N-methylprop-2-ene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(3E)-6-iminohexa-3,5-dienyl]-2-N-methylprop-2-ene-1,2-diamine
PubChem CID138645601
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name1-N-[(3E)-6-iminohexa-3,5-dienyl]-2-N-methylprop-2-ene-1,2-diamine
SMILESC=C(CNCC/C=C/C=C=N)NC
InChIInChI=1S/C10H17N3/c1-10(12-2)9-13-8-6-4-3-5-7-11/h3-5,11-13H,1,6,8-9H2,2H3/b4-3+
InChIKeyJVQYKPDKORYTKH-ONEGZZNKSA-N
XLogP1.06
TPSA47.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-N-[(3E)-6-iminohexa-3,5-dienyl]-2-N-methylprop-2-ene-1,2-diamine?
The IUPAC name of 1-N-[(3E)-6-iminohexa-3,5-dienyl]-2-N-methylprop-2-ene-1,2-diamine (CID 138645601) is 1-N-[(3E)-6-iminohexa-3,5-dienyl]-2-N-methylprop-2-ene-1,2-diamine.
What is the SMILES notation for 1-N-[(3E)-6-iminohexa-3,5-dienyl]-2-N-methylprop-2-ene-1,2-diamine?
The canonical SMILES for 1-N-[(3E)-6-iminohexa-3,5-dienyl]-2-N-methylprop-2-ene-1,2-diamine is C=C(CNCC/C=C/C=C=N)NC.
What is the InChIKey of 1-N-[(3E)-6-iminohexa-3,5-dienyl]-2-N-methylprop-2-ene-1,2-diamine?
The InChIKey is JVQYKPDKORYTKH-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H17N3/c1-10(12-2)9-13-8-6-4-3-5-7-11/h3-5,11-13H,1,6,8-9H2,2H3/b4-3+.
What are the key properties of 1-N-[(3E)-6-iminohexa-3,5-dienyl]-2-N-methylprop-2-ene-1,2-diamine?
1-N-[(3E)-6-iminohexa-3,5-dienyl]-2-N-methylprop-2-ene-1,2-diamine has a molecular weight of 179.27 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3E)-6-iminohexa-3,5-dienyl]-2-N-methylprop-2-ene-1,2-diamine is sourced from PubChem (CID 138645601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).