2-[4-(3-chloroprop-1-enyl)phenoxy]-N,N-dimethylethanamine

C13H18ClNO — CID 79334607

IUPAC2-[4-(3-chloroprop-1-enyl)phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(C=CCCl)cc1
InChIInChI=1S/C13H18ClNO/c1-15(2)10-11-16-13-7-5-12(6-8-13)4-3-9-14/h3-8H,9-11H2,1-2H3
InChIKeyXUZRDTRKEIICDR-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.88
Rot. Bonds6

About 2-[4-(3-chloroprop-1-enyl)phenoxy]-N,N-dimethylethanamine

2-[4-(3-chloroprop-1-enyl)phenoxy]-N,N-dimethylethanamine (PubChem CID 79334607) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-[4-(3-chloroprop-1-enyl)phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-(3-chloroprop-1-enyl)phenoxy]-N,N-dimethylethanamine
PubChem CID79334607
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name2-[4-(3-chloroprop-1-enyl)phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(C=CCCl)cc1
InChIInChI=1S/C13H18ClNO/c1-15(2)10-11-16-13-7-5-12(6-8-13)4-3-9-14/h3-8H,9-11H2,1-2H3
InChIKeyXUZRDTRKEIICDR-UHFFFAOYSA-N
XLogP2.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloroprop-1-enyl)phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-(3-chloroprop-1-enyl)phenoxy]-N,N-dimethylethanamine (CID 79334607) is 2-[4-(3-chloroprop-1-enyl)phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-(3-chloroprop-1-enyl)phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-(3-chloroprop-1-enyl)phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1ccc(C=CCCl)cc1.
What is the InChIKey of 2-[4-(3-chloroprop-1-enyl)phenoxy]-N,N-dimethylethanamine?
The InChIKey is XUZRDTRKEIICDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-15(2)10-11-16-13-7-5-12(6-8-13)4-3-9-14/h3-8H,9-11H2,1-2H3.
What are the key properties of 2-[4-(3-chloroprop-1-enyl)phenoxy]-N,N-dimethylethanamine?
2-[4-(3-chloroprop-1-enyl)phenoxy]-N,N-dimethylethanamine has a molecular weight of 239.75 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloroprop-1-enyl)phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 79334607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).