N-(2-propan-2-ylbuta-1,3-dienyl)ethanimine

C9H15N — CID 91250764

IUPACN-(2-propan-2-ylbuta-1,3-dienyl)ethanimine
SMILESC=CC(=C/N=C/C)C(C)C
InChIInChI=1S/C9H15N/c1-5-9(8(3)4)7-10-6-2/h5-8H,1H2,2-4H3/b9-7?,10-6+
InChIKeyPLKHHPUOBDZIIB-CWIDIXFLSA-N
MW137.23 g/mol
LogP2.80
Rot. Bonds3

About N-(2-propan-2-ylbuta-1,3-dienyl)ethanimine

N-(2-propan-2-ylbuta-1,3-dienyl)ethanimine (PubChem CID 91250764) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is N-(2-propan-2-ylbuta-1,3-dienyl)ethanimine.

Molecular Properties

Compound NameN-(2-propan-2-ylbuta-1,3-dienyl)ethanimine
PubChem CID91250764
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC NameN-(2-propan-2-ylbuta-1,3-dienyl)ethanimine
SMILESC=CC(=C/N=C/C)C(C)C
InChIInChI=1S/C9H15N/c1-5-9(8(3)4)7-10-6-2/h5-8H,1H2,2-4H3/b9-7?,10-6+
InChIKeyPLKHHPUOBDZIIB-CWIDIXFLSA-N
XLogP2.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.80
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-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]ethanimidoyl fluoride
CID 146650849
Allyl-(2-methyl-pent-4-enylidene)-amine
CID 13443029
4-Methyl-3,4-dihydropyridine
CID 14979260
3-Methyl-3,4-dihydropyridine
CID 14979268
(3S)-3-methyl-3,4-dihydropyridine
CID 59014450
N-[(Z)-but-1-enyl]-2-methylbutan-1-imine
CID 88060174
N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]ethanimine
CID 88228740
N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimine
CID 88884962
N-[(E)-3-ethenylhex-1-enyl]ethanimine
CID 89064164
N-[(Z)-3-methylidenepent-1-enyl]ethanimine
CID 89125593
3-Prop-1-en-2-yl-3,4-dihydropyridine
CID 89129177
N-[(1Z)-3-methylpenta-1,4-dienyl]prop-2-en-1-imine
CID 89138641

Frequently Asked Questions

What is the IUPAC name of N-(2-propan-2-ylbuta-1,3-dienyl)ethanimine?
The IUPAC name of N-(2-propan-2-ylbuta-1,3-dienyl)ethanimine (CID 91250764) is N-(2-propan-2-ylbuta-1,3-dienyl)ethanimine.
What is the SMILES notation for N-(2-propan-2-ylbuta-1,3-dienyl)ethanimine?
The canonical SMILES for N-(2-propan-2-ylbuta-1,3-dienyl)ethanimine is C=CC(=C/N=C/C)C(C)C.
What is the InChIKey of N-(2-propan-2-ylbuta-1,3-dienyl)ethanimine?
The InChIKey is PLKHHPUOBDZIIB-CWIDIXFLSA-N. The full InChI is InChI=1S/C9H15N/c1-5-9(8(3)4)7-10-6-2/h5-8H,1H2,2-4H3/b9-7?,10-6+.
What are the key properties of N-(2-propan-2-ylbuta-1,3-dienyl)ethanimine?
N-(2-propan-2-ylbuta-1,3-dienyl)ethanimine has a molecular weight of 137.23 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propan-2-ylbuta-1,3-dienyl)ethanimine is sourced from PubChem (CID 91250764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).