3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline

C14H11BrN2O — CID 95910780

IUPAC3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline
SMILESCc1ccc2oc(-c3ccc(N)cc3Br)nc2c1
InChIInChI=1S/C14H11BrN2O/c1-8-2-5-13-12(6-8)17-14(18-13)10-4-3-9(16)7-11(10)15/h2-7H,16H2,1H3
InChIKeyFTTDVQCYWAFVMN-UHFFFAOYSA-N
MW303.16 g/mol
LogP4.15
Rot. Bonds1

About 3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline

3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline (PubChem CID 95910780) has the molecular formula C14H11BrN2O and a molecular weight of 303.16 g/mol. Its IUPAC name is 3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline
PubChem CID95910780
Molecular FormulaC14H11BrN2O
Molecular Weight303.16 g/mol
Exact Mass302.01
IUPAC Name3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline
SMILESCc1ccc2oc(-c3ccc(N)cc3Br)nc2c1
InChIInChI=1S/C14H11BrN2O/c1-8-2-5-13-12(6-8)17-14(18-13)10-4-3-9(16)7-11(10)15/h2-7H,16H2,1H3
InChIKeyFTTDVQCYWAFVMN-UHFFFAOYSA-N
XLogP4.15
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-1,3-benzoxazol-2-yl)-5-methylphenol
CID 136802404
2-(5-amino-1,3-benzoxazol-2-yl)-5-(5-methyl-1,3-benzoxazol-2-yl)benzene-1,4-diol
CID 157482621
4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 54937320
3-bromo-4-(7-bromo-5-methyl-1,3-benzoxazol-2-yl)aniline
CID 95910789
3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 95910793
2-(3,5-dibromo-4-methylphenyl)-5-methyl-1,3-benzoxazole
CID 50880177
5-methoxy-2-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 115411925
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200
2-(5-bromo-2-chlorophenyl)-5-methyl-1,3-benzoxazole
CID 17307933
2-(5-bromo-2-fluorophenyl)-5-methyl-1,3-benzoxazole
CID 69068751
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
5-methyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 839364

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline (CID 95910780) is 3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline is Cc1ccc2oc(-c3ccc(N)cc3Br)nc2c1.
What is the InChIKey of 3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline?
The InChIKey is FTTDVQCYWAFVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O/c1-8-2-5-13-12(6-8)17-14(18-13)10-4-3-9(16)7-11(10)15/h2-7H,16H2,1H3.
What are the key properties of 3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline?
3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline has a molecular weight of 303.16 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 95910780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).