2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine

C14H11BrN2O2 — CID 79022080

IUPAC2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(COc3ccc(Br)cc3)nc12
InChIInChI=1S/C14H11BrN2O2/c15-9-4-6-10(7-5-9)18-8-13-17-14-11(16)2-1-3-12(14)19-13/h1-7H,8,16H2
InChIKeySJKRGAWIQLGQPU-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.75
Rot. Bonds3

About 2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine

2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine (PubChem CID 79022080) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine
PubChem CID79022080
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(COc3ccc(Br)cc3)nc12
InChIInChI=1S/C14H11BrN2O2/c15-9-4-6-10(7-5-9)18-8-13-17-14-11(16)2-1-3-12(14)19-13/h1-7H,8,16H2
InChIKeySJKRGAWIQLGQPU-UHFFFAOYSA-N
XLogP3.75
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methylsulfanylphenoxy)methyl]-1,3-benzoxazol-4-amine
CID 79999898
2-[(3-chlorophenoxy)methyl]-1,3-benzoxazol-4-amine
CID 79998838
2-[(2-ethoxyphenoxy)methyl]-1,3-benzoxazol-4-amine
CID 79997949
2-(2-methoxyethoxymethyl)-1,3-benzoxazol-4-amine
CID 79998169
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine
CID 82346438
2-[(2-ethylphenoxy)methyl]-1,3-benzoxazol-4-amine
CID 79998854
2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1,3-benzoxazol-4-amine
CID 112587266
2-[2-[(4-amino-1,3-benzoxazol-2-yl)methoxy]phenyl]ethanol
CID 107712120
2-(2,2-difluoroethoxymethyl)-1,3-benzoxazol-4-amine
CID 82004432
4-(3-bromopropoxy)-2-(phenoxymethyl)-1,3-benzoxazole
CID 46934186
4-(1,3-benzoxazol-2-ylmethoxy)aniline
CID 54908622
3-[(4-bromophenoxy)methyl]-1-benzofuran-4-amine
CID 117170407

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine (CID 79022080) is 2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine is Nc1cccc2oc(COc3ccc(Br)cc3)nc12.
What is the InChIKey of 2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine?
The InChIKey is SJKRGAWIQLGQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c15-9-4-6-10(7-5-9)18-8-13-17-14-11(16)2-1-3-12(14)19-13/h1-7H,8,16H2.
What are the key properties of 2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine?
2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine has a molecular weight of 319.16 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79022080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).