2-[2-[(4-chlorophenyl)methoxy]phenoxy]-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamine

C25H28ClNO5 — CID 11583392

IUPAC2-[2-[(4-chlorophenyl)methoxy]phenoxy]-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamine
SMILESCOc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H28ClNO5/c1-28-23-8-5-9-24(29-2)25(23)31-17-15-27-14-16-30-21-6-3-4-7-22(21)32-18-19-10-12-20(26)13-11-19/h3-13,27H,14-18H2,1-2H3
InChIKeyRUMAWEVINCSBHA-UHFFFAOYSA-N
MW457.95 g/mol
LogP4.98
Rot. Bonds13

About 2-[2-[(4-chlorophenyl)methoxy]phenoxy]-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamine

2-[2-[(4-chlorophenyl)methoxy]phenoxy]-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamine (PubChem CID 11583392) has the molecular formula C25H28ClNO5 and a molecular weight of 457.95 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methoxy]phenoxy]-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamine.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methoxy]phenoxy]-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamine
PubChem CID11583392
Molecular FormulaC25H28ClNO5
Molecular Weight457.95 g/mol
Exact Mass457.17
IUPAC Name2-[2-[(4-chlorophenyl)methoxy]phenoxy]-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamine
SMILESCOc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H28ClNO5/c1-28-23-8-5-9-24(29-2)25(23)31-17-15-27-14-16-30-21-6-3-4-7-22(21)32-18-19-10-12-20(26)13-11-19/h3-13,27H,14-18H2,1-2H3
InChIKeyRUMAWEVINCSBHA-UHFFFAOYSA-N
XLogP4.98
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.95
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methoxy]phenoxy]-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamine?
The IUPAC name of 2-[2-[(4-chlorophenyl)methoxy]phenoxy]-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamine (CID 11583392) is 2-[2-[(4-chlorophenyl)methoxy]phenoxy]-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamine.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methoxy]phenoxy]-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamine?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methoxy]phenoxy]-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamine is COc1cccc(OC)c1OCCNCCOc1ccccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methoxy]phenoxy]-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamine?
The InChIKey is RUMAWEVINCSBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO5/c1-28-23-8-5-9-24(29-2)25(23)31-17-15-27-14-16-30-21-6-3-4-7-22(21)32-18-19-10-12-20(26)13-11-19/h3-13,27H,14-18H2,1-2H3.
What are the key properties of 2-[2-[(4-chlorophenyl)methoxy]phenoxy]-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamine?
2-[2-[(4-chlorophenyl)methoxy]phenoxy]-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamine has a molecular weight of 457.95 g/mol, XLogP of 4.98, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methoxy]phenoxy]-N-[2-(2,6-dimethoxyphenoxy)ethyl]ethanamine is sourced from PubChem (CID 11583392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).