2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine

C14H11BrN2O2 — CID 54910238

IUPAC2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine
SMILESCOc1ccc(-c2nc3ccc(N)cc3o2)cc1Br
InChIInChI=1S/C14H11BrN2O2/c1-18-12-5-2-8(6-10(12)15)14-17-11-4-3-9(16)7-13(11)19-14/h2-7H,16H2,1H3
InChIKeyWRTKFLDZXQIKKX-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.85
Rot. Bonds2

About 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine

2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine (PubChem CID 54910238) 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-6-amine.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine
PubChem CID54910238
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine
SMILESCOc1ccc(-c2nc3ccc(N)cc3o2)cc1Br
InChIInChI=1S/C14H11BrN2O2/c1-18-12-5-2-8(6-10(12)15)14-17-11-4-3-9(16)7-13(11)19-14/h2-7H,16H2,1H3
InChIKeyWRTKFLDZXQIKKX-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-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine
CID 103695116
2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine
CID 91673892
4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine
CID 50881708
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-yl]-2,2,2-trifluoroacetamide
CID 91676785
2-(2-methoxyphenyl)-1,3-benzoxazol-6-amine
CID 28932063
5-(6-fluoro-1,3-benzoxazol-2-yl)-2-methoxyaniline
CID 63744297
2-(3-bromo-4-methoxyphenyl)-4,5-dimethyl-1,3-oxazole
CID 82489418
2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole
CID 91674889
2-(3,4-dimethoxyphenyl)-6-fluoro-1,3-benzoxazole
CID 25034610
[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]methanol
CID 82357784
2-[3-bromo-4-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine
CID 91684318
2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890068

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine (CID 54910238) is 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine is COc1ccc(-c2nc3ccc(N)cc3o2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine?
The InChIKey is WRTKFLDZXQIKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c1-18-12-5-2-8(6-10(12)15)14-17-11-4-3-9(16)7-13(11)19-14/h2-7H,16H2,1H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine?
2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-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-6-amine is sourced from PubChem (CID 54910238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).