(1E)-N-Propylbut-2-en-1-imine

C7H13N — CID 54505168

IUPACN-propylbut-2-en-1-imine
SMILESCCCN=CC=CC
InChIInChI=1S/C7H13N/c1-3-5-7-8-6-4-2/h3,5,7H,4,6H2,1-2H3
InChIKeyYFEAXKKQLJPKHF-UHFFFAOYSA-N
MW111.18 g/mol
LogP1.60
Rot. Bonds3

About (1E)-N-Propylbut-2-en-1-imine

(1E)-N-Propylbut-2-en-1-imine (PubChem CID 54505168) has the molecular formula C7H13N and a molecular weight of 111.18 g/mol. Its IUPAC name is N-propylbut-2-en-1-imine.

Molecular Properties

Compound Name(1E)-N-Propylbut-2-en-1-imine
PubChem CID54505168
Molecular FormulaC7H13N
Molecular Weight111.18 g/mol
Exact Mass111.10
IUPAC NameN-propylbut-2-en-1-imine
SMILESCCCN=CC=CC
InChIInChI=1S/C7H13N/c1-3-5-7-8-6-4-2/h3,5,7H,4,6H2,1-2H3
InChIKeyYFEAXKKQLJPKHF-UHFFFAOYSA-N
XLogP1.60
TPSA12.40 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity82

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-N-Propylbut-2-en-1-imine?
The IUPAC name of (1E)-N-Propylbut-2-en-1-imine (CID 54505168) is N-propylbut-2-en-1-imine.
What is the SMILES notation for (1E)-N-Propylbut-2-en-1-imine?
The canonical SMILES for (1E)-N-Propylbut-2-en-1-imine is CCCN=CC=CC.
What is the InChIKey of (1E)-N-Propylbut-2-en-1-imine?
The InChIKey is YFEAXKKQLJPKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N/c1-3-5-7-8-6-4-2/h3,5,7H,4,6H2,1-2H3.
What are the key properties of (1E)-N-Propylbut-2-en-1-imine?
(1E)-N-Propylbut-2-en-1-imine has a molecular weight of 111.18 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-Propylbut-2-en-1-imine is sourced from PubChem (CID 54505168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).