3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-propylazetidine

C19H21BrClNO2 — CID 58405248

IUPAC3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-propylazetidine
SMILESCCCN1CC(Oc2cc(Br)ccc2OCc2cccc(Cl)c2)C1
InChIInChI=1S/C19H21BrClNO2/c1-2-8-22-11-17(12-22)24-19-10-15(20)6-7-18(19)23-13-14-4-3-5-16(21)9-14/h3-7,9-10,17H,2,8,11-13H2,1H3
InChIKeyIMZFOQAMXPZHRU-UHFFFAOYSA-N
MW410.74 g/mol
LogP5.15
Rot. Bonds7

About 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-propylazetidine

3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-propylazetidine (PubChem CID 58405248) has the molecular formula C19H21BrClNO2 and a molecular weight of 410.74 g/mol. Its IUPAC name is 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-propylazetidine.

Molecular Properties

Compound Name3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-propylazetidine
PubChem CID58405248
Molecular FormulaC19H21BrClNO2
Molecular Weight410.74 g/mol
Exact Mass409.04
IUPAC Name3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-propylazetidine
SMILESCCCN1CC(Oc2cc(Br)ccc2OCc2cccc(Cl)c2)C1
InChIInChI=1S/C19H21BrClNO2/c1-2-8-22-11-17(12-22)24-19-10-15(20)6-7-18(19)23-13-14-4-3-5-16(21)9-14/h3-7,9-10,17H,2,8,11-13H2,1H3
InChIKeyIMZFOQAMXPZHRU-UHFFFAOYSA-N
XLogP5.15
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.74
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-propylazetidine?
The IUPAC name of 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-propylazetidine (CID 58405248) is 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-propylazetidine.
What is the SMILES notation for 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-propylazetidine?
The canonical SMILES for 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-propylazetidine is CCCN1CC(Oc2cc(Br)ccc2OCc2cccc(Cl)c2)C1.
What is the InChIKey of 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-propylazetidine?
The InChIKey is IMZFOQAMXPZHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrClNO2/c1-2-8-22-11-17(12-22)24-19-10-15(20)6-7-18(19)23-13-14-4-3-5-16(21)9-14/h3-7,9-10,17H,2,8,11-13H2,1H3.
What are the key properties of 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-propylazetidine?
3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-propylazetidine has a molecular weight of 410.74 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[(3-chlorophenyl)methoxy]phenoxy]-1-propylazetidine is sourced from PubChem (CID 58405248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).