3-bromo-5-(oxazinan-2-ylmethyl)aniline

C11H15BrN2O — CID 103350008

IUPAC3-bromo-5-(oxazinan-2-ylmethyl)aniline
SMILESNc1cc(Br)cc(CN2CCCCO2)c1
InChIInChI=1S/C11H15BrN2O/c12-10-5-9(6-11(13)7-10)8-14-3-1-2-4-15-14/h5-7H,1-4,8,13H2
InChIKeyYIBFLOZTVQYTNN-UHFFFAOYSA-N
MW271.16 g/mol
LogP2.56
Rot. Bonds2

About 3-bromo-5-(oxazinan-2-ylmethyl)aniline

3-bromo-5-(oxazinan-2-ylmethyl)aniline (PubChem CID 103350008) has the molecular formula C11H15BrN2O and a molecular weight of 271.16 g/mol. Its IUPAC name is 3-bromo-5-(oxazinan-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(oxazinan-2-ylmethyl)aniline
PubChem CID103350008
Molecular FormulaC11H15BrN2O
Molecular Weight271.16 g/mol
Exact Mass270.04
IUPAC Name3-bromo-5-(oxazinan-2-ylmethyl)aniline
SMILESNc1cc(Br)cc(CN2CCCCO2)c1
InChIInChI=1S/C11H15BrN2O/c12-10-5-9(6-11(13)7-10)8-14-3-1-2-4-15-14/h5-7H,1-4,8,13H2
InChIKeyYIBFLOZTVQYTNN-UHFFFAOYSA-N
XLogP2.56
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.16
LogP ≤ 52.56
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-5-(oxazinan-2-ylmethyl)aniline?
The IUPAC name of 3-bromo-5-(oxazinan-2-ylmethyl)aniline (CID 103350008) is 3-bromo-5-(oxazinan-2-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-(oxazinan-2-ylmethyl)aniline?
The canonical SMILES for 3-bromo-5-(oxazinan-2-ylmethyl)aniline is Nc1cc(Br)cc(CN2CCCCO2)c1.
What is the InChIKey of 3-bromo-5-(oxazinan-2-ylmethyl)aniline?
The InChIKey is YIBFLOZTVQYTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O/c12-10-5-9(6-11(13)7-10)8-14-3-1-2-4-15-14/h5-7H,1-4,8,13H2.
What are the key properties of 3-bromo-5-(oxazinan-2-ylmethyl)aniline?
3-bromo-5-(oxazinan-2-ylmethyl)aniline has a molecular weight of 271.16 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(oxazinan-2-ylmethyl)aniline is sourced from PubChem (CID 103350008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).