N-[3-(methylideneamino)buta-1,3-dienyl]methanimine

C6H8N2 — CID 123318093

IUPACN-[3-(methylideneamino)buta-1,3-dienyl]methanimine
SMILESC=NC=CC(=C)N=C
InChIInChI=1S/C6H8N2/c1-6(8-3)4-5-7-2/h4-5H,1-3H2
InChIKeyKMNXHWWDQLCQSS-UHFFFAOYSA-N
MW108.14 g/mol
LogP1.41
Rot. Bonds3

About N-[3-(methylideneamino)buta-1,3-dienyl]methanimine

N-[3-(methylideneamino)buta-1,3-dienyl]methanimine (PubChem CID 123318093) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is N-[3-(methylideneamino)buta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[3-(methylideneamino)buta-1,3-dienyl]methanimine
PubChem CID123318093
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC NameN-[3-(methylideneamino)buta-1,3-dienyl]methanimine
SMILESC=NC=CC(=C)N=C
InChIInChI=1S/C6H8N2/c1-6(8-3)4-5-7-2/h4-5H,1-3H2
InChIKeyKMNXHWWDQLCQSS-UHFFFAOYSA-N
XLogP1.41
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.41
H-Bond Donors ≤ 50
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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Related Compounds

N'-buta-1,3-dien-2-yl-N-methylethane-1,2-diimine
CID 123232628
Trimethyl-[4-(methylideneamino)buta-1,3-dien-2-yl]azanium
CID 123820836
(3Z)-N,N-dimethyl-4-(methylideneamino)buta-1,3-dien-2-amine
CID 126486729
N-[(1Z)-3-(ethylideneamino)buta-1,3-dienyl]-N'-methylideneethane-1,2-diimine
CID 134195912
(1Z)-N-methyl-1-(methylideneamino)-N-[(Z)-prop-1-enyl]buta-1,3-dien-2-amine
CID 134286364
(3Z)-N,N-dimethyl-4-(methylideneamino)buta-1,3-dien-2-amine;ethane
CID 141990725
N-buta-1,3-dien-2-ylmethanimine
CID 142022115
ethane;(1E)-1-(methylideneamino)buta-1,3-dien-2-amine
CID 142886016
(1E)-1-(methylideneamino)buta-1,3-dien-2-amine
CID 142886017
(3Z)-4-(methylideneamino)buta-1,3-dien-2-amine
CID 142979525
N-[(1Z,3E)-2-(methylideneamino)penta-1,3-dienyl]methanimine
CID 143039859
(1Z)-N,N-dimethyl-1-(methylideneamino)buta-1,3-dien-2-amine
CID 145472287

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylideneamino)buta-1,3-dienyl]methanimine?
The IUPAC name of N-[3-(methylideneamino)buta-1,3-dienyl]methanimine (CID 123318093) is N-[3-(methylideneamino)buta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[3-(methylideneamino)buta-1,3-dienyl]methanimine?
The canonical SMILES for N-[3-(methylideneamino)buta-1,3-dienyl]methanimine is C=NC=CC(=C)N=C.
What is the InChIKey of N-[3-(methylideneamino)buta-1,3-dienyl]methanimine?
The InChIKey is KMNXHWWDQLCQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2/c1-6(8-3)4-5-7-2/h4-5H,1-3H2.
What are the key properties of N-[3-(methylideneamino)buta-1,3-dienyl]methanimine?
N-[3-(methylideneamino)buta-1,3-dienyl]methanimine has a molecular weight of 108.14 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylideneamino)buta-1,3-dienyl]methanimine is sourced from PubChem (CID 123318093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).