N-(3-methylbuta-1,3-dien-2-yl)methanimine

C6H9N — CID 58825943

IUPACN-(3-methylbuta-1,3-dien-2-yl)methanimine
SMILESC=NC(=C)C(=C)C
InChIInChI=1S/C6H9N/c1-5(2)6(3)7-4/h1,3-4H2,2H3
InChIKeyJRFSKBYWJVSKNK-UHFFFAOYSA-N
MW95.14 g/mol
LogP1.78
Rot. Bonds2

About N-(3-methylbuta-1,3-dien-2-yl)methanimine

N-(3-methylbuta-1,3-dien-2-yl)methanimine (PubChem CID 58825943) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is N-(3-methylbuta-1,3-dien-2-yl)methanimine.

Molecular Properties

Compound NameN-(3-methylbuta-1,3-dien-2-yl)methanimine
PubChem CID58825943
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC NameN-(3-methylbuta-1,3-dien-2-yl)methanimine
SMILESC=NC(=C)C(=C)C
InChIInChI=1S/C6H9N/c1-5(2)6(3)7-4/h1,3-4H2,2H3
InChIKeyJRFSKBYWJVSKNK-UHFFFAOYSA-N
XLogP1.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.14
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(3-methylbut-1-en-2-yl)methanimine
CID 23558843
N-but-1-en-2-ylmethanimine
CID 60089853
N-(3-methylidenepenta-1,4-dien-2-yl)methanimine
CID 138739922
N-(3,4-dimethylpenta-1,3-dien-2-yl)methanimine
CID 142017413
(1E)-3-methyl-1-(methylideneamino)buta-1,3-dien-2-amine
CID 142885975
N-(3-methylbuta-1,3-dien-2-yl)methanimine;methylsulfanylmethane
CID 144197261
methane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-dien-2-amine
CID 144859797
(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-1,2-diamine
CID 145061514
N-(3-methylidenepent-1-en-2-yl)methanimine
CID 148583228
N-(3-methylbuta-1,3-dien-2-yl)ethanimine
CID 143682884
N-[(3Z)-3-methylpenta-1,3-dien-2-yl]methanimine
CID 144525686

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbuta-1,3-dien-2-yl)methanimine?
The IUPAC name of N-(3-methylbuta-1,3-dien-2-yl)methanimine (CID 58825943) is N-(3-methylbuta-1,3-dien-2-yl)methanimine.
What is the SMILES notation for N-(3-methylbuta-1,3-dien-2-yl)methanimine?
The canonical SMILES for N-(3-methylbuta-1,3-dien-2-yl)methanimine is C=NC(=C)C(=C)C.
What is the InChIKey of N-(3-methylbuta-1,3-dien-2-yl)methanimine?
The InChIKey is JRFSKBYWJVSKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N/c1-5(2)6(3)7-4/h1,3-4H2,2H3.
What are the key properties of N-(3-methylbuta-1,3-dien-2-yl)methanimine?
N-(3-methylbuta-1,3-dien-2-yl)methanimine has a molecular weight of 95.14 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbuta-1,3-dien-2-yl)methanimine is sourced from PubChem (CID 58825943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).