2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine

C12H15Cl2NO — CID 103067070

IUPAC2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine
SMILESC=C(CNCC)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO/c1-3-15-7-9(2)8-16-10-4-5-11(13)12(14)6-10/h4-6,15H,2-3,7-8H2,1H3
InChIKeyDCMLOTYRGANUBD-UHFFFAOYSA-N
MW260.16 g/mol
LogP3.54
Rot. Bonds6

About 2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine

2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine (PubChem CID 103067070) has the molecular formula C12H15Cl2NO and a molecular weight of 260.16 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine
PubChem CID103067070
Molecular FormulaC12H15Cl2NO
Molecular Weight260.16 g/mol
Exact Mass259.05
IUPAC Name2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine
SMILESC=C(CNCC)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO/c1-3-15-7-9(2)8-16-10-4-5-11(13)12(14)6-10/h4-6,15H,2-3,7-8H2,1H3
InChIKeyDCMLOTYRGANUBD-UHFFFAOYSA-N
XLogP3.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine 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 2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine?
The IUPAC name of 2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine (CID 103067070) is 2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine.
What is the SMILES notation for 2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine?
The canonical SMILES for 2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine is C=C(CNCC)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine?
The InChIKey is DCMLOTYRGANUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO/c1-3-15-7-9(2)8-16-10-4-5-11(13)12(14)6-10/h4-6,15H,2-3,7-8H2,1H3.
What are the key properties of 2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine?
2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine has a molecular weight of 260.16 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine is sourced from PubChem (CID 103067070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).