2-[2-[(3,4-dichlorophenoxy)methyl]phenyl]-N-ethylethanamine

C17H19Cl2NO — CID 115464941

IUPAC2-[2-[(3,4-dichlorophenoxy)methyl]phenyl]-N-ethylethanamine
SMILESCCNCCc1ccccc1COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H19Cl2NO/c1-2-20-10-9-13-5-3-4-6-14(13)12-21-15-7-8-16(18)17(19)11-15/h3-8,11,20H,2,9-10,12H2,1H3
InChIKeyTYMILGOCJHVTSB-UHFFFAOYSA-N
MW324.25 g/mol
LogP4.72
Rot. Bonds7

About 2-[2-[(3,4-dichlorophenoxy)methyl]phenyl]-N-ethylethanamine

2-[2-[(3,4-dichlorophenoxy)methyl]phenyl]-N-ethylethanamine (PubChem CID 115464941) has the molecular formula C17H19Cl2NO and a molecular weight of 324.25 g/mol. Its IUPAC name is 2-[2-[(3,4-dichlorophenoxy)methyl]phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[2-[(3,4-dichlorophenoxy)methyl]phenyl]-N-ethylethanamine
PubChem CID115464941
Molecular FormulaC17H19Cl2NO
Molecular Weight324.25 g/mol
Exact Mass323.08
IUPAC Name2-[2-[(3,4-dichlorophenoxy)methyl]phenyl]-N-ethylethanamine
SMILESCCNCCc1ccccc1COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H19Cl2NO/c1-2-20-10-9-13-5-3-4-6-14(13)12-21-15-7-8-16(18)17(19)11-15/h3-8,11,20H,2,9-10,12H2,1H3
InChIKeyTYMILGOCJHVTSB-UHFFFAOYSA-N
XLogP4.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(3,4-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 63497555
1,2-dichloro-4-[(2-ethylphenyl)methoxy]benzene
CID 70995719
2-(3,4-dichlorophenoxy)-N-ethylethanamine
CID 6457952
N-[[2-[(3,4-dimethylphenoxy)methyl]phenyl]methyl]ethanamine
CID 62452521
N-ethyl-2-[2-[(2-methyl-3-pyridinyl)oxymethyl]phenyl]ethanamine
CID 115465118
N-[2-[2-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]ethyl]propan-1-amine
CID 115464435
2-(3,4-dichlorophenoxy)-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119505786
N-[[2-(3,4-dichlorophenoxy)phenyl]methyl]ethanamine;hydrochloride
CID 126796280
N-[[4-[(2-chlorophenyl)methoxy]-2-pyridinyl]methyl]ethanamine
CID 62290868
2-[2-(2-ethoxyethoxymethyl)phenyl]-N-ethylethanamine
CID 113314824
2-[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine
CID 114676958
2-[2-[(3-bromophenoxy)methyl]phenyl]-N-methylethanamine
CID 115464862

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dichlorophenoxy)methyl]phenyl]-N-ethylethanamine?
The IUPAC name of 2-[2-[(3,4-dichlorophenoxy)methyl]phenyl]-N-ethylethanamine (CID 115464941) is 2-[2-[(3,4-dichlorophenoxy)methyl]phenyl]-N-ethylethanamine.
What is the SMILES notation for 2-[2-[(3,4-dichlorophenoxy)methyl]phenyl]-N-ethylethanamine?
The canonical SMILES for 2-[2-[(3,4-dichlorophenoxy)methyl]phenyl]-N-ethylethanamine is CCNCCc1ccccc1COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-[(3,4-dichlorophenoxy)methyl]phenyl]-N-ethylethanamine?
The InChIKey is TYMILGOCJHVTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO/c1-2-20-10-9-13-5-3-4-6-14(13)12-21-15-7-8-16(18)17(19)11-15/h3-8,11,20H,2,9-10,12H2,1H3.
What are the key properties of 2-[2-[(3,4-dichlorophenoxy)methyl]phenyl]-N-ethylethanamine?
2-[2-[(3,4-dichlorophenoxy)methyl]phenyl]-N-ethylethanamine has a molecular weight of 324.25 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dichlorophenoxy)methyl]phenyl]-N-ethylethanamine is sourced from PubChem (CID 115464941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).