N-buta-1,3-dien-2-ylpropan-2-imine

C7H11N — CID 123413006

IUPACN-buta-1,3-dien-2-ylpropan-2-imine
SMILESC=CC(=C)N=C(C)C
InChIInChI=1S/C7H11N/c1-5-7(4)8-6(2)3/h5H,1,4H2,2-3H3
InChIKeyIMVMLPPJWHUFTN-UHFFFAOYSA-N
MW109.17 g/mol
LogP2.17
Rot. Bonds2

About N-buta-1,3-dien-2-ylpropan-2-imine

N-buta-1,3-dien-2-ylpropan-2-imine (PubChem CID 123413006) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is N-buta-1,3-dien-2-ylpropan-2-imine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-ylpropan-2-imine
PubChem CID123413006
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC NameN-buta-1,3-dien-2-ylpropan-2-imine
SMILESC=CC(=C)N=C(C)C
InChIInChI=1S/C7H11N/c1-5-7(4)8-6(2)3/h5H,1,4H2,2-3H3
InChIKeyIMVMLPPJWHUFTN-UHFFFAOYSA-N
XLogP2.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.17
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-ylpropan-2-imine?
The IUPAC name of N-buta-1,3-dien-2-ylpropan-2-imine (CID 123413006) is N-buta-1,3-dien-2-ylpropan-2-imine.
What is the SMILES notation for N-buta-1,3-dien-2-ylpropan-2-imine?
The canonical SMILES for N-buta-1,3-dien-2-ylpropan-2-imine is C=CC(=C)N=C(C)C.
What is the InChIKey of N-buta-1,3-dien-2-ylpropan-2-imine?
The InChIKey is IMVMLPPJWHUFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N/c1-5-7(4)8-6(2)3/h5H,1,4H2,2-3H3.
What are the key properties of N-buta-1,3-dien-2-ylpropan-2-imine?
N-buta-1,3-dien-2-ylpropan-2-imine has a molecular weight of 109.17 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-ylpropan-2-imine is sourced from PubChem (CID 123413006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).