2-(1,3-benzoxazol-2-yl)-1-(3,5-dibromophenyl)ethanamine

C15H12Br2N2O — CID 107980650

IUPAC2-(1,3-benzoxazol-2-yl)-1-(3,5-dibromophenyl)ethanamine
SMILESNC(Cc1nc2ccccc2o1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C15H12Br2N2O/c16-10-5-9(6-11(17)7-10)12(18)8-15-19-13-3-1-2-4-14(13)20-15/h1-7,12H,8,18H2
InChIKeyVGELTVMXGLMNJO-UHFFFAOYSA-N
MW396.08 g/mol
LogP4.60
Rot. Bonds3

About 2-(1,3-benzoxazol-2-yl)-1-(3,5-dibromophenyl)ethanamine

2-(1,3-benzoxazol-2-yl)-1-(3,5-dibromophenyl)ethanamine (PubChem CID 107980650) has the molecular formula C15H12Br2N2O and a molecular weight of 396.08 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-1-(3,5-dibromophenyl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-1-(3,5-dibromophenyl)ethanamine
PubChem CID107980650
Molecular FormulaC15H12Br2N2O
Molecular Weight396.08 g/mol
Exact Mass393.93
IUPAC Name2-(1,3-benzoxazol-2-yl)-1-(3,5-dibromophenyl)ethanamine
SMILESNC(Cc1nc2ccccc2o1)c1cc(Br)cc(Br)c1
InChIInChI=1S/C15H12Br2N2O/c16-10-5-9(6-11(17)7-10)12(18)8-15-19-13-3-1-2-4-14(13)20-15/h1-7,12H,8,18H2
InChIKeyVGELTVMXGLMNJO-UHFFFAOYSA-N
XLogP4.60
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine
CID 107955370
2-[2-bromo-2-(3-bromophenyl)ethyl]-1,3-benzoxazole
CID 66459827
1-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)ethanamine
CID 43118553
1-(1,3-benzoxazol-2-yl)propan-2-amine;ethane
CID 142930322
2-(1,3-benzoxazol-2-yl)-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 43118536
2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
CID 66458807
1-(1,3-benzoxazol-2-yl)-4-methylpentan-2-amine
CID 43118594
2-[(2R)-2-phenylpropyl]-1,3-benzoxazole
CID 134964619
2-[2-bromo-2-(2-bromophenyl)ethyl]-1,3-benzoxazole
CID 66461626
1-(1,3-benzoxazol-2-yl)-5-methylhexan-2-amine
CID 43118542
2-[2-(2-bromophenyl)-2-chloroethyl]-1,3-benzoxazole
CID 66461939
2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole
CID 66461240

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(3,5-dibromophenyl)ethanamine?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(3,5-dibromophenyl)ethanamine (CID 107980650) is 2-(1,3-benzoxazol-2-yl)-1-(3,5-dibromophenyl)ethanamine.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-1-(3,5-dibromophenyl)ethanamine?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-1-(3,5-dibromophenyl)ethanamine is NC(Cc1nc2ccccc2o1)c1cc(Br)cc(Br)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-1-(3,5-dibromophenyl)ethanamine?
The InChIKey is VGELTVMXGLMNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O/c16-10-5-9(6-11(17)7-10)12(18)8-15-19-13-3-1-2-4-14(13)20-15/h1-7,12H,8,18H2.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-1-(3,5-dibromophenyl)ethanamine?
2-(1,3-benzoxazol-2-yl)-1-(3,5-dibromophenyl)ethanamine has a molecular weight of 396.08 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-1-(3,5-dibromophenyl)ethanamine is sourced from PubChem (CID 107980650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).