1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine

C17H17Cl2NO — CID 175987694

IUPAC1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine
SMILESClc1ccc(OCc2cccc(CN3CCC3)c2)c(Cl)c1
InChIInChI=1S/C17H17Cl2NO/c18-15-5-6-17(16(19)10-15)21-12-14-4-1-3-13(9-14)11-20-7-2-8-20/h1,3-6,9-10H,2,7-8,11-12H2
InChIKeyJDSHVBUSSRNQKK-UHFFFAOYSA-N
MW322.24 g/mol
LogP4.78
Rot. Bonds5

About 1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine

1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine (PubChem CID 175987694) has the molecular formula C17H17Cl2NO and a molecular weight of 322.24 g/mol. Its IUPAC name is 1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine.

Molecular Properties

Compound Name1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine
PubChem CID175987694
Molecular FormulaC17H17Cl2NO
Molecular Weight322.24 g/mol
Exact Mass321.07
IUPAC Name1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine
SMILESClc1ccc(OCc2cccc(CN3CCC3)c2)c(Cl)c1
InChIInChI=1S/C17H17Cl2NO/c18-15-5-6-17(16(19)10-15)21-12-14-4-1-3-13(9-14)11-20-7-2-8-20/h1,3-6,9-10H,2,7-8,11-12H2
InChIKeyJDSHVBUSSRNQKK-UHFFFAOYSA-N
XLogP4.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine?
The IUPAC name of 1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine (CID 175987694) is 1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine.
What is the SMILES notation for 1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine?
The canonical SMILES for 1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine is Clc1ccc(OCc2cccc(CN3CCC3)c2)c(Cl)c1.
What is the InChIKey of 1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine?
The InChIKey is JDSHVBUSSRNQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO/c18-15-5-6-17(16(19)10-15)21-12-14-4-1-3-13(9-14)11-20-7-2-8-20/h1,3-6,9-10H,2,7-8,11-12H2.
What are the key properties of 1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine?
1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine has a molecular weight of 322.24 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2,4-dichlorophenoxy)methyl]phenyl]methyl]azetidine is sourced from PubChem (CID 175987694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).