N-[2-(1-methoxyethenyl)-4-prop-1-ynylphenyl]methanimine

C13H13NO — CID 157044069

IUPACN-[2-(1-methoxyethenyl)-4-prop-1-ynylphenyl]methanimine
SMILESC=Nc1ccc(C#CC)cc1C(=C)OC
InChIInChI=1S/C13H13NO/c1-5-6-11-7-8-13(14-3)12(9-11)10(2)15-4/h7-9H,2-3H2,1,4H3
InChIKeyKILREBIEMROKPU-UHFFFAOYSA-N
MW199.25 g/mol
LogP3.01
Rot. Bonds3

About N-[2-(1-methoxyethenyl)-4-prop-1-ynylphenyl]methanimine

N-[2-(1-methoxyethenyl)-4-prop-1-ynylphenyl]methanimine (PubChem CID 157044069) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is N-[2-(1-methoxyethenyl)-4-prop-1-ynylphenyl]methanimine.

Molecular Properties

Compound NameN-[2-(1-methoxyethenyl)-4-prop-1-ynylphenyl]methanimine
PubChem CID157044069
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC NameN-[2-(1-methoxyethenyl)-4-prop-1-ynylphenyl]methanimine
SMILESC=Nc1ccc(C#CC)cc1C(=C)OC
InChIInChI=1S/C13H13NO/c1-5-6-11-7-8-13(14-3)12(9-11)10(2)15-4/h7-9H,2-3H2,1,4H3
InChIKeyKILREBIEMROKPU-UHFFFAOYSA-N
XLogP3.01
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[2-(1-methoxyethenyl)-4-prop-1-ynylphenyl]methanimine?
The IUPAC name of N-[2-(1-methoxyethenyl)-4-prop-1-ynylphenyl]methanimine (CID 157044069) is N-[2-(1-methoxyethenyl)-4-prop-1-ynylphenyl]methanimine.
What is the SMILES notation for N-[2-(1-methoxyethenyl)-4-prop-1-ynylphenyl]methanimine?
The canonical SMILES for N-[2-(1-methoxyethenyl)-4-prop-1-ynylphenyl]methanimine is C=Nc1ccc(C#CC)cc1C(=C)OC.
What is the InChIKey of N-[2-(1-methoxyethenyl)-4-prop-1-ynylphenyl]methanimine?
The InChIKey is KILREBIEMROKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-5-6-11-7-8-13(14-3)12(9-11)10(2)15-4/h7-9H,2-3H2,1,4H3.
What are the key properties of N-[2-(1-methoxyethenyl)-4-prop-1-ynylphenyl]methanimine?
N-[2-(1-methoxyethenyl)-4-prop-1-ynylphenyl]methanimine has a molecular weight of 199.25 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methoxyethenyl)-4-prop-1-ynylphenyl]methanimine is sourced from PubChem (CID 157044069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).