N-[2-(3,4-dichlorophenoxy)ethyl]prop-2-en-1-amine

C11H13Cl2NO — CID 2296548

IUPACN-[2-(3,4-dichlorophenoxy)ethyl]prop-2-en-1-amine
SMILESC=CCNCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H13Cl2NO/c1-2-5-14-6-7-15-9-3-4-10(12)11(13)8-9/h2-4,8,14H,1,5-7H2
InChIKeyULZDUGJBPYQBGR-UHFFFAOYSA-N
MW246.14 g/mol
LogP3.15
Rot. Bonds6

About N-[2-(3,4-dichlorophenoxy)ethyl]prop-2-en-1-amine

N-[2-(3,4-dichlorophenoxy)ethyl]prop-2-en-1-amine (PubChem CID 2296548) has the molecular formula C11H13Cl2NO and a molecular weight of 246.14 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenoxy)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenoxy)ethyl]prop-2-en-1-amine
PubChem CID2296548
Molecular FormulaC11H13Cl2NO
Molecular Weight246.14 g/mol
Exact Mass245.04
IUPAC NameN-[2-(3,4-dichlorophenoxy)ethyl]prop-2-en-1-amine
SMILESC=CCNCCOc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H13Cl2NO/c1-2-5-14-6-7-15-9-3-4-10(12)11(13)8-9/h2-4,8,14H,1,5-7H2
InChIKeyULZDUGJBPYQBGR-UHFFFAOYSA-N
XLogP3.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenoxy)ethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-(3,4-dichlorophenoxy)ethyl]prop-2-en-1-amine (CID 2296548) is N-[2-(3,4-dichlorophenoxy)ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-(3,4-dichlorophenoxy)ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-(3,4-dichlorophenoxy)ethyl]prop-2-en-1-amine is C=CCNCCOc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenoxy)ethyl]prop-2-en-1-amine?
The InChIKey is ULZDUGJBPYQBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO/c1-2-5-14-6-7-15-9-3-4-10(12)11(13)8-9/h2-4,8,14H,1,5-7H2.
What are the key properties of N-[2-(3,4-dichlorophenoxy)ethyl]prop-2-en-1-amine?
N-[2-(3,4-dichlorophenoxy)ethyl]prop-2-en-1-amine has a molecular weight of 246.14 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenoxy)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 2296548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).