N-(1-cyclohex-1-en-5-yn-1-ylpropyl)but-3-en-2-imine

C13H17N — CID 143311456

IUPACN-(1-cyclohex-1-en-5-yn-1-ylpropyl)but-3-en-2-imine
SMILESC=C/C(C)=N/C(CC)C1=CCCC#C1
InChIInChI=1S/C13H17N/c1-4-11(3)14-13(5-2)12-9-7-6-8-10-12/h4,9,13H,1,5-7H2,2-3H3/b14-11+
InChIKeyGJSHKQQKQPOQCB-SDNWHVSQSA-N
MW187.29 g/mol
LogP3.14
Rot. Bonds4

About N-(1-cyclohex-1-en-5-yn-1-ylpropyl)but-3-en-2-imine

N-(1-cyclohex-1-en-5-yn-1-ylpropyl)but-3-en-2-imine (PubChem CID 143311456) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is N-(1-cyclohex-1-en-5-yn-1-ylpropyl)but-3-en-2-imine.

Molecular Properties

Compound NameN-(1-cyclohex-1-en-5-yn-1-ylpropyl)but-3-en-2-imine
PubChem CID143311456
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC NameN-(1-cyclohex-1-en-5-yn-1-ylpropyl)but-3-en-2-imine
SMILESC=C/C(C)=N/C(CC)C1=CCCC#C1
InChIInChI=1S/C13H17N/c1-4-11(3)14-13(5-2)12-9-7-6-8-10-12/h4,9,13H,1,5-7H2,2-3H3/b14-11+
InChIKeyGJSHKQQKQPOQCB-SDNWHVSQSA-N
XLogP3.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohex-1-en-5-yn-1-ylpropyl)but-3-en-2-imine?
The IUPAC name of N-(1-cyclohex-1-en-5-yn-1-ylpropyl)but-3-en-2-imine (CID 143311456) is N-(1-cyclohex-1-en-5-yn-1-ylpropyl)but-3-en-2-imine.
What is the SMILES notation for N-(1-cyclohex-1-en-5-yn-1-ylpropyl)but-3-en-2-imine?
The canonical SMILES for N-(1-cyclohex-1-en-5-yn-1-ylpropyl)but-3-en-2-imine is C=C/C(C)=N/C(CC)C1=CCCC#C1.
What is the InChIKey of N-(1-cyclohex-1-en-5-yn-1-ylpropyl)but-3-en-2-imine?
The InChIKey is GJSHKQQKQPOQCB-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H17N/c1-4-11(3)14-13(5-2)12-9-7-6-8-10-12/h4,9,13H,1,5-7H2,2-3H3/b14-11+.
What are the key properties of N-(1-cyclohex-1-en-5-yn-1-ylpropyl)but-3-en-2-imine?
N-(1-cyclohex-1-en-5-yn-1-ylpropyl)but-3-en-2-imine has a molecular weight of 187.29 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohex-1-en-5-yn-1-ylpropyl)but-3-en-2-imine is sourced from PubChem (CID 143311456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).