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

C19H13BrN2O — CID 95910793

IUPAC3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
SMILESNc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)c(Br)c1
InChIInChI=1S/C19H13BrN2O/c20-16-11-14(21)7-8-15(16)19-22-17-10-13(6-9-18(17)23-19)12-4-2-1-3-5-12/h1-11H,21H2
InChIKeyVPGDFTAKAFRSNK-UHFFFAOYSA-N
MW365.23 g/mol
LogP5.51
Rot. Bonds2

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

3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline (PubChem CID 95910793) has the molecular formula C19H13BrN2O and a molecular weight of 365.23 g/mol. Its IUPAC name is 3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
PubChem CID95910793
Molecular FormulaC19H13BrN2O
Molecular Weight365.23 g/mol
Exact Mass364.02
IUPAC Name3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
SMILESNc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)c(Br)c1
InChIInChI=1S/C19H13BrN2O/c20-16-11-14(21)7-8-15(16)19-22-17-10-13(6-9-18(17)23-19)12-4-2-1-3-5-12/h1-11H,21H2
InChIKeyVPGDFTAKAFRSNK-UHFFFAOYSA-N
XLogP5.51
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.23
LogP ≤ 55.51
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

4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 3933123
3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 95910780
2-(4-bromo-2-fluorophenyl)-5-phenyl-1,3-benzoxazole
CID 95910362
2-methyl-5-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 10266812
2-(2,5-dichlorophenyl)-5-phenyl-1,3-benzoxazole
CID 95911059
2-[4-(bromomethyl)phenyl]-5-phenyl-1,3-benzoxazole
CID 50850862
4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline
CID 67334689
2-(3,5-dichlorophenyl)-5-phenyl-1,3-benzoxazole
CID 91678574
5-phenyl-2-pyridin-2-yl-1,3-benzoxazole
CID 132598032
2-(3-bromothiophen-2-yl)-1,3-benzoxazol-5-amine
CID 63797921
2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazol-5-amine
CID 114021263
2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine
CID 150669523

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline (CID 95910793) is 3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline is Nc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline?
The InChIKey is VPGDFTAKAFRSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O/c20-16-11-14(21)7-8-15(16)19-22-17-10-13(6-9-18(17)23-19)12-4-2-1-3-5-12/h1-11H,21H2.
What are the key properties of 3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline?
3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline has a molecular weight of 365.23 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(5-phenyl-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 95910793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).