3-[3-[4-(2-bromo-4-chlorophenoxy)phenyl]propyl]azetidine

C18H19BrClNO — CID 159463440

IUPAC3-[3-[4-(2-bromo-4-chlorophenoxy)phenyl]propyl]azetidine
SMILESClc1ccc(Oc2ccc(CCCC3CNC3)cc2)c(Br)c1
InChIInChI=1S/C18H19BrClNO/c19-17-10-15(20)6-9-18(17)22-16-7-4-13(5-8-16)2-1-3-14-11-21-12-14/h4-10,14,21H,1-3,11-12H2
InChIKeyLUWMCCGXZZSEQK-UHFFFAOYSA-N
MW380.71 g/mol
LogP5.44
Rot. Bonds6

About 3-[3-[4-(2-bromo-4-chlorophenoxy)phenyl]propyl]azetidine

3-[3-[4-(2-bromo-4-chlorophenoxy)phenyl]propyl]azetidine (PubChem CID 159463440) has the molecular formula C18H19BrClNO and a molecular weight of 380.71 g/mol. Its IUPAC name is 3-[3-[4-(2-bromo-4-chlorophenoxy)phenyl]propyl]azetidine.

Molecular Properties

Compound Name3-[3-[4-(2-bromo-4-chlorophenoxy)phenyl]propyl]azetidine
PubChem CID159463440
Molecular FormulaC18H19BrClNO
Molecular Weight380.71 g/mol
Exact Mass379.03
IUPAC Name3-[3-[4-(2-bromo-4-chlorophenoxy)phenyl]propyl]azetidine
SMILESClc1ccc(Oc2ccc(CCCC3CNC3)cc2)c(Br)c1
InChIInChI=1S/C18H19BrClNO/c19-17-10-15(20)6-9-18(17)22-16-7-4-13(5-8-16)2-1-3-14-11-21-12-14/h4-10,14,21H,1-3,11-12H2
InChIKeyLUWMCCGXZZSEQK-UHFFFAOYSA-N
XLogP5.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.71
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[5-[(2-bromo-4-chlorophenoxy)methyl]furan-2-yl]propyl]azetidine
CID 161032531
2-bromo-4-chloro-1-[4-(chloromethyl)phenoxy]benzene
CID 28947286
3-[3-[3-(2-bromo-4-chlorophenyl)phenyl]propyl]azetidine
CID 157180575
3-[(2-bromo-4-chlorophenoxy)methyl]azetidine
CID 24902414
3-[3-[4-[(2-bromo-4-isocyanophenyl)methoxy]phenyl]propyl]azetidine
CID 158860357
N-[[4-(2-bromo-4-chlorophenoxy)phenyl]methyl]ethanamine
CID 43283476
3-[5-chloro-2-(4-chlorophenoxy)phenoxy]azetidine
CID 46215141
[3-bromo-4-(2-bromo-4-chlorophenoxy)phenyl]methanol
CID 114062434
3-[3-[2-[(4-chlorophenyl)methoxy]phenyl]propyl]azetidine
CID 159672639
4-[2-[3-[5-(azetidin-3-yl)pentoxy]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenoxy]ethyl]pyridine
CID 158744188
3-[4-(2,4-dichlorophenoxy)phenyl]-N,N-dimethylpropan-1-amine
CID 170865611
3-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 79452527

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-bromo-4-chlorophenoxy)phenyl]propyl]azetidine?
The IUPAC name of 3-[3-[4-(2-bromo-4-chlorophenoxy)phenyl]propyl]azetidine (CID 159463440) is 3-[3-[4-(2-bromo-4-chlorophenoxy)phenyl]propyl]azetidine.
What is the SMILES notation for 3-[3-[4-(2-bromo-4-chlorophenoxy)phenyl]propyl]azetidine?
The canonical SMILES for 3-[3-[4-(2-bromo-4-chlorophenoxy)phenyl]propyl]azetidine is Clc1ccc(Oc2ccc(CCCC3CNC3)cc2)c(Br)c1.
What is the InChIKey of 3-[3-[4-(2-bromo-4-chlorophenoxy)phenyl]propyl]azetidine?
The InChIKey is LUWMCCGXZZSEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClNO/c19-17-10-15(20)6-9-18(17)22-16-7-4-13(5-8-16)2-1-3-14-11-21-12-14/h4-10,14,21H,1-3,11-12H2.
What are the key properties of 3-[3-[4-(2-bromo-4-chlorophenoxy)phenyl]propyl]azetidine?
3-[3-[4-(2-bromo-4-chlorophenoxy)phenyl]propyl]azetidine has a molecular weight of 380.71 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-bromo-4-chlorophenoxy)phenyl]propyl]azetidine is sourced from PubChem (CID 159463440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).