N-(4-chlorobut-2-enyl)-N-ethyl-2-methylaniline

C13H18ClN — CID 77051285

IUPACN-(4-chlorobut-2-enyl)-N-ethyl-2-methylaniline
SMILESCCN(CC=CCCl)c1ccccc1C
InChIInChI=1S/C13H18ClN/c1-3-15(11-7-6-10-14)13-9-5-4-8-12(13)2/h4-9H,3,10-11H2,1-2H3
InChIKeyLWZMCEWJLJYJLN-UHFFFAOYSA-N
MW223.75 g/mol
LogP3.62
Rot. Bonds5

About N-(4-chlorobut-2-enyl)-N-ethyl-2-methylaniline

N-(4-chlorobut-2-enyl)-N-ethyl-2-methylaniline (PubChem CID 77051285) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is N-(4-chlorobut-2-enyl)-N-ethyl-2-methylaniline.

Molecular Properties

Compound NameN-(4-chlorobut-2-enyl)-N-ethyl-2-methylaniline
PubChem CID77051285
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC NameN-(4-chlorobut-2-enyl)-N-ethyl-2-methylaniline
SMILESCCN(CC=CCCl)c1ccccc1C
InChIInChI=1S/C13H18ClN/c1-3-15(11-7-6-10-14)13-9-5-4-8-12(13)2/h4-9H,3,10-11H2,1-2H3
InChIKeyLWZMCEWJLJYJLN-UHFFFAOYSA-N
XLogP3.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(4-chlorobut-2-enyl)-N-ethyl-2-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobut-2-enyl)-N-ethyl-2-methylaniline?
The IUPAC name of N-(4-chlorobut-2-enyl)-N-ethyl-2-methylaniline (CID 77051285) is N-(4-chlorobut-2-enyl)-N-ethyl-2-methylaniline.
What is the SMILES notation for N-(4-chlorobut-2-enyl)-N-ethyl-2-methylaniline?
The canonical SMILES for N-(4-chlorobut-2-enyl)-N-ethyl-2-methylaniline is CCN(CC=CCCl)c1ccccc1C.
What is the InChIKey of N-(4-chlorobut-2-enyl)-N-ethyl-2-methylaniline?
The InChIKey is LWZMCEWJLJYJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN/c1-3-15(11-7-6-10-14)13-9-5-4-8-12(13)2/h4-9H,3,10-11H2,1-2H3.
What are the key properties of N-(4-chlorobut-2-enyl)-N-ethyl-2-methylaniline?
N-(4-chlorobut-2-enyl)-N-ethyl-2-methylaniline has a molecular weight of 223.75 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobut-2-enyl)-N-ethyl-2-methylaniline is sourced from PubChem (CID 77051285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).