[5-chloro-2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine

C15H13Cl4NO2 — CID 22684932

IUPAC[5-chloro-2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine
SMILESNCc1cc(Cl)ccc1OCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H13Cl4NO2/c16-10-1-2-14(9(5-10)8-20)21-3-4-22-15-12(18)6-11(17)7-13(15)19/h1-2,5-7H,3-4,8,20H2
InChIKeyAGERFWBEZFTYJZ-UHFFFAOYSA-N
MW381.09 g/mol
LogP5.22
Rot. Bonds6

About [5-chloro-2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine

[5-chloro-2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine (PubChem CID 22684932) has the molecular formula C15H13Cl4NO2 and a molecular weight of 381.09 g/mol. Its IUPAC name is [5-chloro-2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[5-chloro-2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine
PubChem CID22684932
Molecular FormulaC15H13Cl4NO2
Molecular Weight381.09 g/mol
Exact Mass378.97
IUPAC Name[5-chloro-2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine
SMILESNCc1cc(Cl)ccc1OCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H13Cl4NO2/c16-10-1-2-14(9(5-10)8-20)21-3-4-22-15-12(18)6-11(17)7-13(15)19/h1-2,5-7H,3-4,8,20H2
InChIKeyAGERFWBEZFTYJZ-UHFFFAOYSA-N
XLogP5.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.09
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine
CID 22683172
[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine
CID 20994270
[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
CID 112586997
3-(2,4,6-trichlorophenoxy)propan-1-amine
CID 10060902
[5-chloro-2-(2-naphthalen-2-yloxyethoxy)phenyl]methanamine
CID 22687111
[2-[2-(3-bromophenoxy)ethoxy]-3,5-dichlorophenyl]methanamine
CID 63499735
(3,5-dichloro-2-octoxyphenyl)methanamine
CID 43515616
[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]methanamine
CID 20992565
[5-bromo-2-[(2,5-dichlorophenyl)methoxy]phenyl]methanamine
CID 65318162
[2-[(2,4-dichlorophenyl)methoxy]-5-methylphenyl]methanamine
CID 63322638
6-(2,4-dichlorophenoxy)hexan-1-amine
CID 21467390
[2-(1-benzothiophen-3-ylmethoxy)-5-chlorophenyl]methanamine
CID 63743324

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine?
The IUPAC name of [5-chloro-2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine (CID 22684932) is [5-chloro-2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine.
What is the SMILES notation for [5-chloro-2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine?
The canonical SMILES for [5-chloro-2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine is NCc1cc(Cl)ccc1OCCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of [5-chloro-2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine?
The InChIKey is AGERFWBEZFTYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl4NO2/c16-10-1-2-14(9(5-10)8-20)21-3-4-22-15-12(18)6-11(17)7-13(15)19/h1-2,5-7H,3-4,8,20H2.
What are the key properties of [5-chloro-2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine?
[5-chloro-2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine has a molecular weight of 381.09 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-(2,4,6-trichlorophenoxy)ethoxy]phenyl]methanamine is sourced from PubChem (CID 22684932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).