3-(4-bromophenyl)-3-(3-ethoxypropyl)azetidine

C14H20BrNO — CID 79460824

IUPAC3-(4-bromophenyl)-3-(3-ethoxypropyl)azetidine
SMILESCCOCCCC1(c2ccc(Br)cc2)CNC1
InChIInChI=1S/C14H20BrNO/c1-2-17-9-3-8-14(10-16-11-14)12-4-6-13(15)7-5-12/h4-7,16H,2-3,8-11H2,1H3
InChIKeyDEFBNZWPMGTLQS-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.11
Rot. Bonds6

About 3-(4-bromophenyl)-3-(3-ethoxypropyl)azetidine

3-(4-bromophenyl)-3-(3-ethoxypropyl)azetidine (PubChem CID 79460824) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(3-ethoxypropyl)azetidine.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(3-ethoxypropyl)azetidine
PubChem CID79460824
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name3-(4-bromophenyl)-3-(3-ethoxypropyl)azetidine
SMILESCCOCCCC1(c2ccc(Br)cc2)CNC1
InChIInChI=1S/C14H20BrNO/c1-2-17-9-3-8-14(10-16-11-14)12-4-6-13(15)7-5-12/h4-7,16H,2-3,8-11H2,1H3
InChIKeyDEFBNZWPMGTLQS-UHFFFAOYSA-N
XLogP3.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(3-ethoxypropyl)azetidine?
The IUPAC name of 3-(4-bromophenyl)-3-(3-ethoxypropyl)azetidine (CID 79460824) is 3-(4-bromophenyl)-3-(3-ethoxypropyl)azetidine.
What is the SMILES notation for 3-(4-bromophenyl)-3-(3-ethoxypropyl)azetidine?
The canonical SMILES for 3-(4-bromophenyl)-3-(3-ethoxypropyl)azetidine is CCOCCCC1(c2ccc(Br)cc2)CNC1.
What is the InChIKey of 3-(4-bromophenyl)-3-(3-ethoxypropyl)azetidine?
The InChIKey is DEFBNZWPMGTLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-2-17-9-3-8-14(10-16-11-14)12-4-6-13(15)7-5-12/h4-7,16H,2-3,8-11H2,1H3.
What are the key properties of 3-(4-bromophenyl)-3-(3-ethoxypropyl)azetidine?
3-(4-bromophenyl)-3-(3-ethoxypropyl)azetidine has a molecular weight of 298.22 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(3-ethoxypropyl)azetidine is sourced from PubChem (CID 79460824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).