1-(2-but-3-en-2-yloxy-5-chlorophenyl)-N-methylethanamine

C13H18ClNO — CID 62388254

IUPAC1-(2-but-3-en-2-yloxy-5-chlorophenyl)-N-methylethanamine
SMILESC=CC(C)Oc1ccc(Cl)cc1C(C)NC
InChIInChI=1S/C13H18ClNO/c1-5-9(2)16-13-7-6-11(14)8-12(13)10(3)15-4/h5-10,15H,1H2,2-4H3
InChIKeyJLODXRXWARLEJL-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.57
Rot. Bonds5

About 1-(2-but-3-en-2-yloxy-5-chlorophenyl)-N-methylethanamine

1-(2-but-3-en-2-yloxy-5-chlorophenyl)-N-methylethanamine (PubChem CID 62388254) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-(2-but-3-en-2-yloxy-5-chlorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(2-but-3-en-2-yloxy-5-chlorophenyl)-N-methylethanamine
PubChem CID62388254
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name1-(2-but-3-en-2-yloxy-5-chlorophenyl)-N-methylethanamine
SMILESC=CC(C)Oc1ccc(Cl)cc1C(C)NC
InChIInChI=1S/C13H18ClNO/c1-5-9(2)16-13-7-6-11(14)8-12(13)10(3)15-4/h5-10,15H,1H2,2-4H3
InChIKeyJLODXRXWARLEJL-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-but-3-en-2-yloxy-5-chlorophenyl)-N-methylethanamine?
The IUPAC name of 1-(2-but-3-en-2-yloxy-5-chlorophenyl)-N-methylethanamine (CID 62388254) is 1-(2-but-3-en-2-yloxy-5-chlorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(2-but-3-en-2-yloxy-5-chlorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(2-but-3-en-2-yloxy-5-chlorophenyl)-N-methylethanamine is C=CC(C)Oc1ccc(Cl)cc1C(C)NC.
What is the InChIKey of 1-(2-but-3-en-2-yloxy-5-chlorophenyl)-N-methylethanamine?
The InChIKey is JLODXRXWARLEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-5-9(2)16-13-7-6-11(14)8-12(13)10(3)15-4/h5-10,15H,1H2,2-4H3.
What are the key properties of 1-(2-but-3-en-2-yloxy-5-chlorophenyl)-N-methylethanamine?
1-(2-but-3-en-2-yloxy-5-chlorophenyl)-N-methylethanamine has a molecular weight of 239.75 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-3-en-2-yloxy-5-chlorophenyl)-N-methylethanamine is sourced from PubChem (CID 62388254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).