3-bromo-4-(oxan-4-yloxymethyl)aniline

C12H16BrNO2 — CID 61286957

IUPAC3-bromo-4-(oxan-4-yloxymethyl)aniline
SMILESNc1ccc(COC2CCOCC2)c(Br)c1
InChIInChI=1S/C12H16BrNO2/c13-12-7-10(14)2-1-9(12)8-16-11-3-5-15-6-4-11/h1-2,7,11H,3-6,8,14H2
InChIKeyPROMGUCEPIOTKW-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.73
Rot. Bonds3

About 3-bromo-4-(oxan-4-yloxymethyl)aniline

3-bromo-4-(oxan-4-yloxymethyl)aniline (PubChem CID 61286957) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-bromo-4-(oxan-4-yloxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(oxan-4-yloxymethyl)aniline
PubChem CID61286957
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-bromo-4-(oxan-4-yloxymethyl)aniline
SMILESNc1ccc(COC2CCOCC2)c(Br)c1
InChIInChI=1S/C12H16BrNO2/c13-12-7-10(14)2-1-9(12)8-16-11-3-5-15-6-4-11/h1-2,7,11H,3-6,8,14H2
InChIKeyPROMGUCEPIOTKW-UHFFFAOYSA-N
XLogP2.73
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(oxan-4-yloxymethyl)aniline?
The IUPAC name of 3-bromo-4-(oxan-4-yloxymethyl)aniline (CID 61286957) is 3-bromo-4-(oxan-4-yloxymethyl)aniline.
What is the SMILES notation for 3-bromo-4-(oxan-4-yloxymethyl)aniline?
The canonical SMILES for 3-bromo-4-(oxan-4-yloxymethyl)aniline is Nc1ccc(COC2CCOCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(oxan-4-yloxymethyl)aniline?
The InChIKey is PROMGUCEPIOTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c13-12-7-10(14)2-1-9(12)8-16-11-3-5-15-6-4-11/h1-2,7,11H,3-6,8,14H2.
What are the key properties of 3-bromo-4-(oxan-4-yloxymethyl)aniline?
3-bromo-4-(oxan-4-yloxymethyl)aniline has a molecular weight of 286.17 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(oxan-4-yloxymethyl)aniline is sourced from PubChem (CID 61286957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).