7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine

C15H13IN2O — CID 91673439

IUPAC7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine
SMILESCCc1cc(N)cc2nc(-c3cccc(I)c3)oc12
InChIInChI=1S/C15H13IN2O/c1-2-9-7-12(17)8-13-14(9)19-15(18-13)10-4-3-5-11(16)6-10/h3-8H,2,17H2,1H3
InChIKeyKNVBPQLQWBBEEM-UHFFFAOYSA-N
MW364.19 g/mol
LogP4.24
Rot. Bonds2

About 7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine

7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine (PubChem CID 91673439) has the molecular formula C15H13IN2O and a molecular weight of 364.19 g/mol. Its IUPAC name is 7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine
PubChem CID91673439
Molecular FormulaC15H13IN2O
Molecular Weight364.19 g/mol
Exact Mass364.01
IUPAC Name7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine
SMILESCCc1cc(N)cc2nc(-c3cccc(I)c3)oc12
InChIInChI=1S/C15H13IN2O/c1-2-9-7-12(17)8-13-14(9)19-15(18-13)10-4-3-5-11(16)6-10/h3-8H,2,17H2,1H3
InChIKeyKNVBPQLQWBBEEM-UHFFFAOYSA-N
XLogP4.24
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzoxazole, 2-methyl-5-phenyl-
CID 112786
Benzenamine, 4-(2-benzoxazolyl)-
CID 88733
Benzoxazole, 2-(phenylmethyl)-
CID 16179
Benzoxazole, 2-phenyl-
CID 70030
2-p-Tolylbenzoxazole
CID 70039
2-(4-Aminophenyl)benzoxazol-5-amine
CID 614385
5-Nitro-2-phenyl-1,3-benzoxazole
CID 759401
Benzoxazole, 2,2'-(1,2-ethenediyl)bis(5-methyl-
CID 5332173
2,5-Dimethylbenzoxazole
CID 21884
2-(2'-Methylphenyl)benzoxazole
CID 154899
3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 348698
2-(2-Methylphenyl)-1,3-benzoxazol-5-amine
CID 644436

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine (CID 91673439) is 7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine is CCc1cc(N)cc2nc(-c3cccc(I)c3)oc12.
What is the InChIKey of 7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine?
The InChIKey is KNVBPQLQWBBEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O/c1-2-9-7-12(17)8-13-14(9)19-15(18-13)10-4-3-5-11(16)6-10/h3-8H,2,17H2,1H3.
What are the key properties of 7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine?
7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine has a molecular weight of 364.19 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-(3-iodophenyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 91673439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).