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

C14H11BrN2O2 — CID 107813887

IUPAC2-bromo-5-(4-methoxy-1,3-benzoxazol-2-yl)aniline
SMILESCOc1cccc2oc(-c3ccc(Br)c(N)c3)nc12
InChIInChI=1S/C14H11BrN2O2/c1-18-11-3-2-4-12-13(11)17-14(19-12)8-5-6-9(15)10(16)7-8/h2-7H,16H2,1H3
InChIKeyUJISVCYKZUFIQI-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.85
Rot. Bonds2

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

2-bromo-5-(4-methoxy-1,3-benzoxazol-2-yl)aniline (PubChem CID 107813887) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 2-bromo-5-(4-methoxy-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name2-bromo-5-(4-methoxy-1,3-benzoxazol-2-yl)aniline
PubChem CID107813887
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name2-bromo-5-(4-methoxy-1,3-benzoxazol-2-yl)aniline
SMILESCOc1cccc2oc(-c3ccc(Br)c(N)c3)nc12
InChIInChI=1S/C14H11BrN2O2/c1-18-11-3-2-4-12-13(11)17-14(19-12)8-5-6-9(15)10(16)7-8/h2-7H,16H2,1H3
InChIKeyUJISVCYKZUFIQI-UHFFFAOYSA-N
XLogP3.85
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.85
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

2,4-dibromo-6-(4-methoxy-1,3-benzoxazol-2-yl)aniline
CID 114764858
2-(4-fluoro-3-methoxyphenyl)-1,3-benzoxazol-4-amine
CID 81284777
4-chloro-2-(4-methoxy-1,3-benzoxazol-2-yl)aniline
CID 114765012
5-benzo[e][1,3]benzoxazol-2-yl-2-bromoaniline
CID 91679227
N-[2-amino-4-(4-methoxy-1,3-benzoxazol-2-yl)phenyl]-N-(2-methylpropyl)nitrous amide
CID 170028225
2-(4-methoxy-1,3-benzoxazol-2-yl)-6-methylaniline
CID 114764907
4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine
CID 50881708
2-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole
CID 164628353
5-(6-fluoro-1,3-benzoxazol-2-yl)-2-methoxyaniline
CID 63744297
2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine
CID 54910238
2-bromo-5-(4-methoxyphenyl)aniline
CID 115051242
7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole
CID 159907783

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-methoxy-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 2-bromo-5-(4-methoxy-1,3-benzoxazol-2-yl)aniline (CID 107813887) is 2-bromo-5-(4-methoxy-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 2-bromo-5-(4-methoxy-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 2-bromo-5-(4-methoxy-1,3-benzoxazol-2-yl)aniline is COc1cccc2oc(-c3ccc(Br)c(N)c3)nc12.
What is the InChIKey of 2-bromo-5-(4-methoxy-1,3-benzoxazol-2-yl)aniline?
The InChIKey is UJISVCYKZUFIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c1-18-11-3-2-4-12-13(11)17-14(19-12)8-5-6-9(15)10(16)7-8/h2-7H,16H2,1H3.
What are the key properties of 2-bromo-5-(4-methoxy-1,3-benzoxazol-2-yl)aniline?
2-bromo-5-(4-methoxy-1,3-benzoxazol-2-yl)aniline has a molecular weight of 319.16 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-methoxy-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 107813887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).