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

C15H13BrN2O2 — CID 91673892

IUPAC2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine
SMILESCCOc1ccc(-c2nc3cc(N)ccc3o2)cc1Br
InChIInChI=1S/C15H13BrN2O2/c1-2-19-13-5-3-9(7-11(13)16)15-18-12-8-10(17)4-6-14(12)20-15/h3-8H,2,17H2,1H3
InChIKeyKYURGSBEPYECRL-UHFFFAOYSA-N
MW333.19 g/mol
LogP4.24
Rot. Bonds3

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

2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine (PubChem CID 91673892) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine
PubChem CID91673892
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine
SMILESCCOc1ccc(-c2nc3cc(N)ccc3o2)cc1Br
InChIInChI=1S/C15H13BrN2O2/c1-2-19-13-5-3-9(7-11(13)16)15-18-12-8-10(17)4-6-14(12)20-15/h3-8H,2,17H2,1H3
InChIKeyKYURGSBEPYECRL-UHFFFAOYSA-N
XLogP4.24
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 54.24
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-(dimethylamino)phenyl]-1,3-benzoxazol-5-amine
CID 91684318
2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine
CID 54910238
2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine
CID 150669523
2-[4-(fluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 168857392
3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23989690
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 1002508
2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide
CID 102552511
2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 736009
2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole
CID 91674889
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide
CID 667358
2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine
CID 103695116
5-bromo-2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazole
CID 169336974

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine (CID 91673892) is 2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine is CCOc1ccc(-c2nc3cc(N)ccc3o2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine?
The InChIKey is KYURGSBEPYECRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-2-19-13-5-3-9(7-11(13)16)15-18-12-8-10(17)4-6-14(12)20-15/h3-8H,2,17H2,1H3.
What are the key properties of 2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine?
2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine has a molecular weight of 333.19 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 91673892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).