2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine

C14H12BrN3O2 — CID 79890068

IUPAC2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
SMILESCOc1ccc(Nc2nc3cc(N)ccc3o2)cc1Br
InChIInChI=1S/C14H12BrN3O2/c1-19-12-5-3-9(7-10(12)15)17-14-18-11-6-8(16)2-4-13(11)20-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeyLLJLQCFAOOWDTQ-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.92
Rot. Bonds3

About 2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine

2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 79890068) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
PubChem CID79890068
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
SMILESCOc1ccc(Nc2nc3cc(N)ccc3o2)cc1Br
InChIInChI=1S/C14H12BrN3O2/c1-19-12-5-3-9(7-10(12)15)17-14-18-11-6-8(16)2-4-13(11)20-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeyLLJLQCFAOOWDTQ-UHFFFAOYSA-N
XLogP3.92
TPSA73.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890647
2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
CID 79884918
2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79884466
2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile
CID 107466514
2-N-(4-chloro-3-fluorophenyl)-1,3-benzoxazole-2,5-diamine
CID 79890419
2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890822
2-N-(3-ethylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79884819
2-N-[3-(dimethylamino)phenyl]-1,3-benzoxazole-2,5-diamine
CID 115376175
2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine
CID 54910238
2-N-(2-chloro-5-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890652
2-N-(4-propan-2-ylphenyl)-1,3-benzoxazole-2,6-diamine
CID 79890771
4-N-(3-bromo-4-methoxyphenyl)-6-hydrazinylpyrimidine-2,4-diamine
CID 80924462

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine (CID 79890068) is 2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine is COc1ccc(Nc2nc3cc(N)ccc3o2)cc1Br.
What is the InChIKey of 2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is LLJLQCFAOOWDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c1-19-12-5-3-9(7-10(12)15)17-14-18-11-6-8(16)2-4-13(11)20-14/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine?
2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 334.17 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79890068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).