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

C20H21BrN2O — CID 158860357

IUPAC3-[3-[4-[(2-bromo-4-isocyanophenyl)methoxy]phenyl]propyl]azetidine
SMILES[C-]#[N+]c1ccc(COc2ccc(CCCC3CNC3)cc2)c(Br)c1
InChIInChI=1S/C20H21BrN2O/c1-22-18-8-7-17(20(21)11-18)14-24-19-9-5-15(6-10-19)3-2-4-16-12-23-13-16/h5-11,16,23H,2-4,12-14H2
InChIKeyJAOPOXYHAVOJND-UHFFFAOYSA-N
MW385.31 g/mol
LogP5.12
Rot. Bonds7

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

3-[3-[4-[(2-bromo-4-isocyanophenyl)methoxy]phenyl]propyl]azetidine (PubChem CID 158860357) has the molecular formula C20H21BrN2O and a molecular weight of 385.31 g/mol. Its IUPAC name is 3-[3-[4-[(2-bromo-4-isocyanophenyl)methoxy]phenyl]propyl]azetidine.

Molecular Properties

Compound Name3-[3-[4-[(2-bromo-4-isocyanophenyl)methoxy]phenyl]propyl]azetidine
PubChem CID158860357
Molecular FormulaC20H21BrN2O
Molecular Weight385.31 g/mol
Exact Mass384.08
IUPAC Name3-[3-[4-[(2-bromo-4-isocyanophenyl)methoxy]phenyl]propyl]azetidine
SMILES[C-]#[N+]c1ccc(COc2ccc(CCCC3CNC3)cc2)c(Br)c1
InChIInChI=1S/C20H21BrN2O/c1-22-18-8-7-17(20(21)11-18)14-24-19-9-5-15(6-10-19)3-2-4-16-12-23-13-16/h5-11,16,23H,2-4,12-14H2
InChIKeyJAOPOXYHAVOJND-UHFFFAOYSA-N
XLogP5.12
TPSA25.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.31
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(2-bromo-4-isocyanophenyl)methoxy]phenyl]propyl]azetidine?
The IUPAC name of 3-[3-[4-[(2-bromo-4-isocyanophenyl)methoxy]phenyl]propyl]azetidine (CID 158860357) is 3-[3-[4-[(2-bromo-4-isocyanophenyl)methoxy]phenyl]propyl]azetidine.
What is the SMILES notation for 3-[3-[4-[(2-bromo-4-isocyanophenyl)methoxy]phenyl]propyl]azetidine?
The canonical SMILES for 3-[3-[4-[(2-bromo-4-isocyanophenyl)methoxy]phenyl]propyl]azetidine is [C-]#[N+]c1ccc(COc2ccc(CCCC3CNC3)cc2)c(Br)c1.
What is the InChIKey of 3-[3-[4-[(2-bromo-4-isocyanophenyl)methoxy]phenyl]propyl]azetidine?
The InChIKey is JAOPOXYHAVOJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O/c1-22-18-8-7-17(20(21)11-18)14-24-19-9-5-15(6-10-19)3-2-4-16-12-23-13-16/h5-11,16,23H,2-4,12-14H2.
What are the key properties of 3-[3-[4-[(2-bromo-4-isocyanophenyl)methoxy]phenyl]propyl]azetidine?
3-[3-[4-[(2-bromo-4-isocyanophenyl)methoxy]phenyl]propyl]azetidine has a molecular weight of 385.31 g/mol, XLogP of 5.12, 7 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-isocyanophenyl)methoxy]phenyl]propyl]azetidine is sourced from PubChem (CID 158860357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).