2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine

C15H14BrN3O — CID 91684318

IUPAC2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine
SMILESCN(C)c1ccc(-c2nc3cc(N)ccc3o2)cc1Br
InChIInChI=1S/C15H14BrN3O/c1-19(2)13-5-3-9(7-11(13)16)15-18-12-8-10(17)4-6-14(12)20-15/h3-8H,17H2,1-2H3
InChIKeyAVKVYHDUJJJXPX-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.91
Rot. Bonds2

About 2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine

2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine (PubChem CID 91684318) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine
PubChem CID91684318
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine
SMILESCN(C)c1ccc(-c2nc3cc(N)ccc3o2)cc1Br
InChIInChI=1S/C15H14BrN3O/c1-19(2)13-5-3-9(7-11(13)16)15-18-12-8-10(17)4-6-14(12)20-15/h3-8H,17H2,1-2H3
InChIKeyAVKVYHDUJJJXPX-UHFFFAOYSA-N
XLogP3.91
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine (CID 91684318) is 2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine is CN(C)c1ccc(-c2nc3cc(N)ccc3o2)cc1Br.
What is the InChIKey of 2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine?
The InChIKey is AVKVYHDUJJJXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c1-19(2)13-5-3-9(7-11(13)16)15-18-12-8-10(17)4-6-14(12)20-15/h3-8H,17H2,1-2H3.
What are the key properties of 2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine?
2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine has a molecular weight of 332.20 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 91684318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).