3-(4-chlorobut-2-enoxy)-N,N-dimethylaniline

C12H16ClNO — CID 77051116

IUPAC3-(4-chlorobut-2-enoxy)-N,N-dimethylaniline
SMILESCN(C)c1cccc(OCC=CCCl)c1
InChIInChI=1S/C12H16ClNO/c1-14(2)11-6-5-7-12(10-11)15-9-4-3-8-13/h3-7,10H,8-9H2,1-2H3
InChIKeyGJHXWPRQZSOLAS-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.93
Rot. Bonds5

About 3-(4-chlorobut-2-enoxy)-N,N-dimethylaniline

3-(4-chlorobut-2-enoxy)-N,N-dimethylaniline (PubChem CID 77051116) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 3-(4-chlorobut-2-enoxy)-N,N-dimethylaniline.

Molecular Properties

Compound Name3-(4-chlorobut-2-enoxy)-N,N-dimethylaniline
PubChem CID77051116
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name3-(4-chlorobut-2-enoxy)-N,N-dimethylaniline
SMILESCN(C)c1cccc(OCC=CCCl)c1
InChIInChI=1S/C12H16ClNO/c1-14(2)11-6-5-7-12(10-11)15-9-4-3-8-13/h3-7,10H,8-9H2,1-2H3
InChIKeyGJHXWPRQZSOLAS-UHFFFAOYSA-N
XLogP2.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-2-enoxy)-N,N-dimethylaniline?
The IUPAC name of 3-(4-chlorobut-2-enoxy)-N,N-dimethylaniline (CID 77051116) is 3-(4-chlorobut-2-enoxy)-N,N-dimethylaniline.
What is the SMILES notation for 3-(4-chlorobut-2-enoxy)-N,N-dimethylaniline?
The canonical SMILES for 3-(4-chlorobut-2-enoxy)-N,N-dimethylaniline is CN(C)c1cccc(OCC=CCCl)c1.
What is the InChIKey of 3-(4-chlorobut-2-enoxy)-N,N-dimethylaniline?
The InChIKey is GJHXWPRQZSOLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-14(2)11-6-5-7-12(10-11)15-9-4-3-8-13/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 3-(4-chlorobut-2-enoxy)-N,N-dimethylaniline?
3-(4-chlorobut-2-enoxy)-N,N-dimethylaniline has a molecular weight of 225.72 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-2-enoxy)-N,N-dimethylaniline is sourced from PubChem (CID 77051116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).