N-[2-(1-chloroethenyl)-5-(3-chloropropoxy)-4-methoxyphenyl]methanimine

C13H15Cl2NO2 — CID 144685745

IUPACN-[2-(1-chloroethenyl)-5-(3-chloropropoxy)-4-methoxyphenyl]methanimine
SMILESC=Nc1cc(OCCCCl)c(OC)cc1C(=C)Cl
InChIInChI=1S/C13H15Cl2NO2/c1-9(15)10-7-12(17-3)13(8-11(10)16-2)18-6-4-5-14/h7-8H,1-2,4-6H2,3H3
InChIKeyJMIPMKKYMFRDRU-UHFFFAOYSA-N
MW288.17 g/mol
LogP4.24
Rot. Bonds7

About N-[2-(1-chloroethenyl)-5-(3-chloropropoxy)-4-methoxyphenyl]methanimine

N-[2-(1-chloroethenyl)-5-(3-chloropropoxy)-4-methoxyphenyl]methanimine (PubChem CID 144685745) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is N-[2-(1-chloroethenyl)-5-(3-chloropropoxy)-4-methoxyphenyl]methanimine.

Molecular Properties

Compound NameN-[2-(1-chloroethenyl)-5-(3-chloropropoxy)-4-methoxyphenyl]methanimine
PubChem CID144685745
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC NameN-[2-(1-chloroethenyl)-5-(3-chloropropoxy)-4-methoxyphenyl]methanimine
SMILESC=Nc1cc(OCCCCl)c(OC)cc1C(=C)Cl
InChIInChI=1S/C13H15Cl2NO2/c1-9(15)10-7-12(17-3)13(8-11(10)16-2)18-6-4-5-14/h7-8H,1-2,4-6H2,3H3
InChIKeyJMIPMKKYMFRDRU-UHFFFAOYSA-N
XLogP4.24
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-chloroethenyl)-5-(3-chloropropoxy)-4-methoxyphenyl]methanimine?
The IUPAC name of N-[2-(1-chloroethenyl)-5-(3-chloropropoxy)-4-methoxyphenyl]methanimine (CID 144685745) is N-[2-(1-chloroethenyl)-5-(3-chloropropoxy)-4-methoxyphenyl]methanimine.
What is the SMILES notation for N-[2-(1-chloroethenyl)-5-(3-chloropropoxy)-4-methoxyphenyl]methanimine?
The canonical SMILES for N-[2-(1-chloroethenyl)-5-(3-chloropropoxy)-4-methoxyphenyl]methanimine is C=Nc1cc(OCCCCl)c(OC)cc1C(=C)Cl.
What is the InChIKey of N-[2-(1-chloroethenyl)-5-(3-chloropropoxy)-4-methoxyphenyl]methanimine?
The InChIKey is JMIPMKKYMFRDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-9(15)10-7-12(17-3)13(8-11(10)16-2)18-6-4-5-14/h7-8H,1-2,4-6H2,3H3.
What are the key properties of N-[2-(1-chloroethenyl)-5-(3-chloropropoxy)-4-methoxyphenyl]methanimine?
N-[2-(1-chloroethenyl)-5-(3-chloropropoxy)-4-methoxyphenyl]methanimine has a molecular weight of 288.17 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-chloroethenyl)-5-(3-chloropropoxy)-4-methoxyphenyl]methanimine is sourced from PubChem (CID 144685745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).