(3Z)-4-(methylideneamino)buta-1,3-dien-2-amine

C5H8N2 — CID 142979525

IUPAC(3Z)-4-(methylideneamino)buta-1,3-dien-2-amine
SMILESC=N/C=C\C(=C)N
InChIInChI=1S/C5H8N2/c1-5(6)3-4-7-2/h3-4H,1-2,6H2/b4-3-
InChIKeyQSTFMMYWKXNZIJ-ARJAWSKDSA-N
MW96.13 g/mol
LogP0.67
Rot. Bonds2

About (3Z)-4-(methylideneamino)buta-1,3-dien-2-amine

(3Z)-4-(methylideneamino)buta-1,3-dien-2-amine (PubChem CID 142979525) has the molecular formula C5H8N2 and a molecular weight of 96.13 g/mol. Its IUPAC name is (3Z)-4-(methylideneamino)buta-1,3-dien-2-amine.

Molecular Properties

Compound Name(3Z)-4-(methylideneamino)buta-1,3-dien-2-amine
PubChem CID142979525
Molecular FormulaC5H8N2
Molecular Weight96.13 g/mol
Exact Mass96.07
IUPAC Name(3Z)-4-(methylideneamino)buta-1,3-dien-2-amine
SMILESC=N/C=C\C(=C)N
InChIInChI=1S/C5H8N2/c1-5(6)3-4-7-2/h3-4H,1-2,6H2/b4-3-
InChIKeyQSTFMMYWKXNZIJ-ARJAWSKDSA-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 (3Z)-4-(methylideneamino)buta-1,3-dien-2-amine?
The IUPAC name of (3Z)-4-(methylideneamino)buta-1,3-dien-2-amine (CID 142979525) is (3Z)-4-(methylideneamino)buta-1,3-dien-2-amine.
What is the SMILES notation for (3Z)-4-(methylideneamino)buta-1,3-dien-2-amine?
The canonical SMILES for (3Z)-4-(methylideneamino)buta-1,3-dien-2-amine is C=N/C=C\C(=C)N.
What is the InChIKey of (3Z)-4-(methylideneamino)buta-1,3-dien-2-amine?
The InChIKey is QSTFMMYWKXNZIJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H8N2/c1-5(6)3-4-7-2/h3-4H,1-2,6H2/b4-3-.
What are the key properties of (3Z)-4-(methylideneamino)buta-1,3-dien-2-amine?
(3Z)-4-(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 (3Z)-4-(methylideneamino)buta-1,3-dien-2-amine is sourced from PubChem (CID 142979525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).