2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine

C14H11BrN2O2 — CID 721087

IUPAC2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine
SMILESCOc1ccc(-c2nc3cc(N)ccc3o2)cc1Br
InChIInChI=1S/C14H11BrN2O2/c1-18-12-4-2-8(6-10(12)15)14-17-11-7-9(16)3-5-13(11)19-14/h2-7H,16H2,1H3
InChIKeyHWWOENRGDFNVIY-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.85
Rot. Bonds2

About 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine

2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine (PubChem CID 721087) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine
PubChem CID721087
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine
SMILESCOc1ccc(-c2nc3cc(N)ccc3o2)cc1Br
InChIInChI=1S/C14H11BrN2O2/c1-18-12-4-2-8(6-10(12)15)14-17-11-7-9(16)3-5-13(11)19-14/h2-7H,16H2,1H3
InChIKeyHWWOENRGDFNVIY-UHFFFAOYSA-N
XLogP3.85
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Aminophenyl)benzoxazol-5-amine
CID 614385
3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 348698
2-(2-Methylphenyl)-1,3-benzoxazol-5-amine
CID 644436
2-(5-Bromo-2-chlorophenyl)-1,3-benzoxazol-5-ylamine
CID 659499
N-(2-phenyl-1,3-benzoxazol-5-yl)furan-2-carboxamide
CID 713013
2-(2-Bromophenyl)-5-benzoxazolamine
CID 721066
2-(3-Bromophenyl)-1,3-benzoxazol-5-amine
CID 721069
2-(4-Ethylphenyl)-1,3-benzoxazol-5-amine
CID 721074
2-(4-Methoxyphenyl)benzo[d]oxazole
CID 483837
2-(4-Dimethylamino-phenyl)-benzooxazol-5-ylamine
CID 735993
N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 750297
2-(3-Bromo-4-methyl-phenyl)-benzooxazol-5-ylamine
CID 790682

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine (CID 721087) is 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine is COc1ccc(-c2nc3cc(N)ccc3o2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine?
The InChIKey is HWWOENRGDFNVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c1-18-12-4-2-8(6-10(12)15)14-17-11-7-9(16)3-5-13(11)19-14/h2-7H,16H2,1H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine?
2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine has a molecular weight of 319.16 g/mol, XLogP of 3.85, 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-methoxyphenyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 721087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).