(E)-3-but-1-en-2-yliminoprop-1-ene-1,2-diamine

C7H13N3 — CID 89025327

IUPAC(E)-3-but-1-en-2-yliminoprop-1-ene-1,2-diamine
SMILESC=C(CC)/N=C/C(N)=C\N
InChIInChI=1S/C7H13N3/c1-3-6(2)10-5-7(9)4-8/h4-5H,2-3,8-9H2,1H3/b7-4+,10-5+
InChIKeyXUGITEITWJEHKF-HOZCHFDZSA-N
MW139.20 g/mol
LogP0.74
Rot. Bonds3

About (E)-3-but-1-en-2-yliminoprop-1-ene-1,2-diamine

(E)-3-but-1-en-2-yliminoprop-1-ene-1,2-diamine (PubChem CID 89025327) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is (E)-3-but-1-en-2-yliminoprop-1-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-3-but-1-en-2-yliminoprop-1-ene-1,2-diamine
PubChem CID89025327
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name(E)-3-but-1-en-2-yliminoprop-1-ene-1,2-diamine
SMILESC=C(CC)/N=C/C(N)=C\N
InChIInChI=1S/C7H13N3/c1-3-6(2)10-5-7(9)4-8/h4-5H,2-3,8-9H2,1H3/b7-4+,10-5+
InChIKeyXUGITEITWJEHKF-HOZCHFDZSA-N
XLogP0.74
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-but-1-en-2-yliminoprop-1-ene-1,2-diamine?
The IUPAC name of (E)-3-but-1-en-2-yliminoprop-1-ene-1,2-diamine (CID 89025327) is (E)-3-but-1-en-2-yliminoprop-1-ene-1,2-diamine.
What is the SMILES notation for (E)-3-but-1-en-2-yliminoprop-1-ene-1,2-diamine?
The canonical SMILES for (E)-3-but-1-en-2-yliminoprop-1-ene-1,2-diamine is C=C(CC)/N=C/C(N)=C\N.
What is the InChIKey of (E)-3-but-1-en-2-yliminoprop-1-ene-1,2-diamine?
The InChIKey is XUGITEITWJEHKF-HOZCHFDZSA-N. The full InChI is InChI=1S/C7H13N3/c1-3-6(2)10-5-7(9)4-8/h4-5H,2-3,8-9H2,1H3/b7-4+,10-5+.
What are the key properties of (E)-3-but-1-en-2-yliminoprop-1-ene-1,2-diamine?
(E)-3-but-1-en-2-yliminoprop-1-ene-1,2-diamine has a molecular weight of 139.20 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-but-1-en-2-yliminoprop-1-ene-1,2-diamine is sourced from PubChem (CID 89025327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).