(1E)-1-(methylideneamino)buta-1,3-dien-2-amine

C5H8N2 — CID 142886017

IUPAC(1E)-1-(methylideneamino)buta-1,3-dien-2-amine
SMILESC=C/C(N)=C\N=C
InChIInChI=1S/C5H8N2/c1-3-5(6)4-7-2/h3-4H,1-2,6H2/b5-4+
InChIKeyJTQUFSRSLGXQJG-SNAWJCMRSA-N
MW96.13 g/mol
LogP0.67
Rot. Bonds2

About (1E)-1-(methylideneamino)buta-1,3-dien-2-amine

(1E)-1-(methylideneamino)buta-1,3-dien-2-amine (PubChem CID 142886017) has the molecular formula C5H8N2 and a molecular weight of 96.13 g/mol. Its IUPAC name is (1E)-1-(methylideneamino)buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(1E)-1-(methylideneamino)buta-1,3-dien-2-amine
PubChem CID142886017
Molecular FormulaC5H8N2
Molecular Weight96.13 g/mol
Exact Mass96.07
IUPAC Name(1E)-1-(methylideneamino)buta-1,3-dien-2-amine
SMILESC=C/C(N)=C\N=C
InChIInChI=1S/C5H8N2/c1-3-5(6)4-7-2/h3-4H,1-2,6H2/b5-4+
InChIKeyJTQUFSRSLGXQJG-SNAWJCMRSA-N
XLogP0.67
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 50.67
H-Bond Donors ≤ 51
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 (1E)-1-(methylideneamino)buta-1,3-dien-2-amine?
The IUPAC name of (1E)-1-(methylideneamino)buta-1,3-dien-2-amine (CID 142886017) is (1E)-1-(methylideneamino)buta-1,3-dien-2-amine.
What is the SMILES notation for (1E)-1-(methylideneamino)buta-1,3-dien-2-amine?
The canonical SMILES for (1E)-1-(methylideneamino)buta-1,3-dien-2-amine is C=C/C(N)=C\N=C.
What is the InChIKey of (1E)-1-(methylideneamino)buta-1,3-dien-2-amine?
The InChIKey is JTQUFSRSLGXQJG-SNAWJCMRSA-N. The full InChI is InChI=1S/C5H8N2/c1-3-5(6)4-7-2/h3-4H,1-2,6H2/b5-4+.
What are the key properties of (1E)-1-(methylideneamino)buta-1,3-dien-2-amine?
(1E)-1-(methylideneamino)buta-1,3-dien-2-amine has a molecular weight of 96.13 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(methylideneamino)buta-1,3-dien-2-amine is sourced from PubChem (CID 142886017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).