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

C7H11N3 — CID 169172650

IUPAC(E)-3-but-3-yn-2-yliminoprop-1-ene-1,2-diamine
SMILESC#CC(C)/N=C/C(N)=C\N
InChIInChI=1S/C7H11N3/c1-3-6(2)10-5-7(9)4-8/h1,4-6H,8-9H2,2H3/b7-4+,10-5+
InChIKeyNULBJBNCKLUPML-HOZCHFDZSA-N
MW137.19 g/mol
LogP-0.16
Rot. Bonds2

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

(E)-3-but-3-yn-2-yliminoprop-1-ene-1,2-diamine (PubChem CID 169172650) has the molecular formula C7H11N3 and a molecular weight of 137.19 g/mol. Its IUPAC name is (E)-3-but-3-yn-2-yliminoprop-1-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-3-but-3-yn-2-yliminoprop-1-ene-1,2-diamine
PubChem CID169172650
Molecular FormulaC7H11N3
Molecular Weight137.19 g/mol
Exact Mass137.10
IUPAC Name(E)-3-but-3-yn-2-yliminoprop-1-ene-1,2-diamine
SMILESC#CC(C)/N=C/C(N)=C\N
InChIInChI=1S/C7H11N3/c1-3-6(2)10-5-7(9)4-8/h1,4-6H,8-9H2,2H3/b7-4+,10-5+
InChIKeyNULBJBNCKLUPML-HOZCHFDZSA-N
XLogP-0.16
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-but-3-yn-2-yliminoprop-1-ene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,1,1-trifluoropropan-2-ylimino)prop-1-ene-1,2-diamine
CID 162616321
(Z,3E)-3-(1-fluoroethylimino)-2-methylprop-1-en-1-amine
CID 156819096
(Z)-1-[amino(propan-2-yl)amino]-3,3-difluoroprop-1-en-2-amine
CID 156637586
(E)-3-(1-ethoxyethenylimino)prop-1-ene-1,2-diamine
CID 173478274
(Z)-1-[amino(propan-2-yl)amino]-3,3-difluoroprop-1-en-2-amine;ethane
CID 176699628
(E)-3,3,3-trifluoro-2-(propan-2-yliminomethyl)prop-1-en-1-amine
CID 176692296
(Z)-3-methyl-2-(prop-1-en-2-yliminomethyl)but-1-en-1-amine
CID 89384623
2,3-diaminoprop-2-enylidene(methyl)azanium
CID 149116825
N'-[(Z)-1-amino-3-methylbut-1-en-2-yl]-2-methylpropanimidamide
CID 166933258
buta-1,3-diene-1,2,4-triamine
CID 163586800
N'-[(Z)-4-methylpent-2-en-3-yl]oxymethanimidamide
CID 134344133
3-(1-hydroxyethyl)-2-methylpent-4-ynamide
CID 86180547

Frequently Asked Questions

What is the IUPAC name of (E)-3-but-3-yn-2-yliminoprop-1-ene-1,2-diamine?
The IUPAC name of (E)-3-but-3-yn-2-yliminoprop-1-ene-1,2-diamine (CID 169172650) is (E)-3-but-3-yn-2-yliminoprop-1-ene-1,2-diamine.
What is the SMILES notation for (E)-3-but-3-yn-2-yliminoprop-1-ene-1,2-diamine?
The canonical SMILES for (E)-3-but-3-yn-2-yliminoprop-1-ene-1,2-diamine is C#CC(C)/N=C/C(N)=C\N.
What is the InChIKey of (E)-3-but-3-yn-2-yliminoprop-1-ene-1,2-diamine?
The InChIKey is NULBJBNCKLUPML-HOZCHFDZSA-N. The full InChI is InChI=1S/C7H11N3/c1-3-6(2)10-5-7(9)4-8/h1,4-6H,8-9H2,2H3/b7-4+,10-5+.
What are the key properties of (E)-3-but-3-yn-2-yliminoprop-1-ene-1,2-diamine?
(E)-3-but-3-yn-2-yliminoprop-1-ene-1,2-diamine has a molecular weight of 137.19 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-but-3-yn-2-yliminoprop-1-ene-1,2-diamine is sourced from PubChem (CID 169172650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).