N-penta-1,3,4-trien-2-ylpropan-1-imine

C8H11N — CID 123516148

IUPACN-penta-1,3,4-trien-2-ylpropan-1-imine
SMILESC=C=CC(=C)/N=C/CC
InChIInChI=1S/C8H11N/c1-4-6-8(3)9-7-5-2/h6-7H,1,3,5H2,2H3/b9-7+
InChIKeyBMWBIAHQVVWJQC-VQHVLOKHSA-N
MW121.18 g/mol
LogP2.32
Rot. Bonds3

About N-penta-1,3,4-trien-2-ylpropan-1-imine

N-penta-1,3,4-trien-2-ylpropan-1-imine (PubChem CID 123516148) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is N-penta-1,3,4-trien-2-ylpropan-1-imine.

Molecular Properties

Compound NameN-penta-1,3,4-trien-2-ylpropan-1-imine
PubChem CID123516148
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC NameN-penta-1,3,4-trien-2-ylpropan-1-imine
SMILESC=C=CC(=C)/N=C/CC
InChIInChI=1S/C8H11N/c1-4-6-8(3)9-7-5-2/h6-7H,1,3,5H2,2H3/b9-7+
InChIKeyBMWBIAHQVVWJQC-VQHVLOKHSA-N
XLogP2.32
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.32
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-penta-1,3,4-trien-2-ylpropan-1-imine?
The IUPAC name of N-penta-1,3,4-trien-2-ylpropan-1-imine (CID 123516148) is N-penta-1,3,4-trien-2-ylpropan-1-imine.
What is the SMILES notation for N-penta-1,3,4-trien-2-ylpropan-1-imine?
The canonical SMILES for N-penta-1,3,4-trien-2-ylpropan-1-imine is C=C=CC(=C)/N=C/CC.
What is the InChIKey of N-penta-1,3,4-trien-2-ylpropan-1-imine?
The InChIKey is BMWBIAHQVVWJQC-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H11N/c1-4-6-8(3)9-7-5-2/h6-7H,1,3,5H2,2H3/b9-7+.
What are the key properties of N-penta-1,3,4-trien-2-ylpropan-1-imine?
N-penta-1,3,4-trien-2-ylpropan-1-imine has a molecular weight of 121.18 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-penta-1,3,4-trien-2-ylpropan-1-imine is sourced from PubChem (CID 123516148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).