3-(3-bromophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-amine

C13H18BrNO3 — CID 114032265

IUPAC3-(3-bromophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-amine
SMILESCOCCOC1C(N)CC1Oc1cccc(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-16-5-6-17-13-11(15)8-12(13)18-10-4-2-3-9(14)7-10/h2-4,7,11-13H,5-6,8,15H2,1H3
InChIKeyWOYOLPCXXWMIJG-UHFFFAOYSA-N
MW316.19 g/mol
LogP1.96
Rot. Bonds6

About 3-(3-bromophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-amine

3-(3-bromophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-amine (PubChem CID 114032265) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 3-(3-bromophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-bromophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-amine
PubChem CID114032265
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name3-(3-bromophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-amine
SMILESCOCCOC1C(N)CC1Oc1cccc(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-16-5-6-17-13-11(15)8-12(13)18-10-4-2-3-9(14)7-10/h2-4,7,11-13H,5-6,8,15H2,1H3
InChIKeyWOYOLPCXXWMIJG-UHFFFAOYSA-N
XLogP1.96
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-bromophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-amine?
The IUPAC name of 3-(3-bromophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-amine (CID 114032265) is 3-(3-bromophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-amine.
What is the SMILES notation for 3-(3-bromophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-amine?
The canonical SMILES for 3-(3-bromophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-amine is COCCOC1C(N)CC1Oc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-amine?
The InChIKey is WOYOLPCXXWMIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-16-5-6-17-13-11(15)8-12(13)18-10-4-2-3-9(14)7-10/h2-4,7,11-13H,5-6,8,15H2,1H3.
What are the key properties of 3-(3-bromophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-amine?
3-(3-bromophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-amine has a molecular weight of 316.19 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenoxy)-2-(2-methoxyethoxy)cyclobutan-1-amine is sourced from PubChem (CID 114032265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).