[3-bromo-2-(oxan-3-yloxy)phenyl]methanamine

C12H16BrNO2 — CID 107134325

IUPAC[3-bromo-2-(oxan-3-yloxy)phenyl]methanamine
SMILESNCc1cccc(Br)c1OC1CCCOC1
InChIInChI=1S/C12H16BrNO2/c13-11-5-1-3-9(7-14)12(11)16-10-4-2-6-15-8-10/h1,3,5,10H,2,4,6-8,14H2
InChIKeyIXVJKTBFMOJOJR-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.47
Rot. Bonds3

About [3-bromo-2-(oxan-3-yloxy)phenyl]methanamine

[3-bromo-2-(oxan-3-yloxy)phenyl]methanamine (PubChem CID 107134325) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is [3-bromo-2-(oxan-3-yloxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-2-(oxan-3-yloxy)phenyl]methanamine
PubChem CID107134325
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name[3-bromo-2-(oxan-3-yloxy)phenyl]methanamine
SMILESNCc1cccc(Br)c1OC1CCCOC1
InChIInChI=1S/C12H16BrNO2/c13-11-5-1-3-9(7-14)12(11)16-10-4-2-6-15-8-10/h1,3,5,10H,2,4,6-8,14H2
InChIKeyIXVJKTBFMOJOJR-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-(oxan-3-yloxy)phenyl]methanamine?
The IUPAC name of [3-bromo-2-(oxan-3-yloxy)phenyl]methanamine (CID 107134325) is [3-bromo-2-(oxan-3-yloxy)phenyl]methanamine.
What is the SMILES notation for [3-bromo-2-(oxan-3-yloxy)phenyl]methanamine?
The canonical SMILES for [3-bromo-2-(oxan-3-yloxy)phenyl]methanamine is NCc1cccc(Br)c1OC1CCCOC1.
What is the InChIKey of [3-bromo-2-(oxan-3-yloxy)phenyl]methanamine?
The InChIKey is IXVJKTBFMOJOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c13-11-5-1-3-9(7-14)12(11)16-10-4-2-6-15-8-10/h1,3,5,10H,2,4,6-8,14H2.
What are the key properties of [3-bromo-2-(oxan-3-yloxy)phenyl]methanamine?
[3-bromo-2-(oxan-3-yloxy)phenyl]methanamine has a molecular weight of 286.17 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-(oxan-3-yloxy)phenyl]methanamine is sourced from PubChem (CID 107134325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).