[3-[2-(4-bromophenoxy)ethoxy]phenyl] 5-aminopentanoate

C19H22BrNO4 — CID 176967747

IUPAC[3-[2-(4-bromophenoxy)ethoxy]phenyl] 5-aminopentanoate
SMILESNCCCCC(=O)Oc1cccc(OCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C19H22BrNO4/c20-15-7-9-16(10-8-15)23-12-13-24-17-4-3-5-18(14-17)25-19(22)6-1-2-11-21/h3-5,7-10,14H,1-2,6,11-13,21H2
InChIKeyIMEHPYKKZLLNFH-UHFFFAOYSA-N
MW408.29 g/mol
LogP3.94
Rot. Bonds10

About [3-[2-(4-bromophenoxy)ethoxy]phenyl] 5-aminopentanoate

[3-[2-(4-bromophenoxy)ethoxy]phenyl] 5-aminopentanoate (PubChem CID 176967747) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is [3-[2-(4-bromophenoxy)ethoxy]phenyl] 5-aminopentanoate.

Molecular Properties

Compound Name[3-[2-(4-bromophenoxy)ethoxy]phenyl] 5-aminopentanoate
PubChem CID176967747
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Name[3-[2-(4-bromophenoxy)ethoxy]phenyl] 5-aminopentanoate
SMILESNCCCCC(=O)Oc1cccc(OCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C19H22BrNO4/c20-15-7-9-16(10-8-15)23-12-13-24-17-4-3-5-18(14-17)25-19(22)6-1-2-11-21/h3-5,7-10,14H,1-2,6,11-13,21H2
InChIKeyIMEHPYKKZLLNFH-UHFFFAOYSA-N
XLogP3.94
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-bromophenoxy)ethoxy]phenyl] 5-aminopentanoate?
The IUPAC name of [3-[2-(4-bromophenoxy)ethoxy]phenyl] 5-aminopentanoate (CID 176967747) is [3-[2-(4-bromophenoxy)ethoxy]phenyl] 5-aminopentanoate.
What is the SMILES notation for [3-[2-(4-bromophenoxy)ethoxy]phenyl] 5-aminopentanoate?
The canonical SMILES for [3-[2-(4-bromophenoxy)ethoxy]phenyl] 5-aminopentanoate is NCCCCC(=O)Oc1cccc(OCCOc2ccc(Br)cc2)c1.
What is the InChIKey of [3-[2-(4-bromophenoxy)ethoxy]phenyl] 5-aminopentanoate?
The InChIKey is IMEHPYKKZLLNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4/c20-15-7-9-16(10-8-15)23-12-13-24-17-4-3-5-18(14-17)25-19(22)6-1-2-11-21/h3-5,7-10,14H,1-2,6,11-13,21H2.
What are the key properties of [3-[2-(4-bromophenoxy)ethoxy]phenyl] 5-aminopentanoate?
[3-[2-(4-bromophenoxy)ethoxy]phenyl] 5-aminopentanoate has a molecular weight of 408.29 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-bromophenoxy)ethoxy]phenyl] 5-aminopentanoate is sourced from PubChem (CID 176967747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).