2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine

C14H12BrN3O — CID 150669523

IUPAC2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine
SMILESNCc1cc(-c2nc3cc(N)ccc3o2)ccc1Br
InChIInChI=1S/C14H12BrN3O/c15-11-3-1-8(5-9(11)7-16)14-18-12-6-10(17)2-4-13(12)19-14/h1-6H,7,16-17H2
InChIKeyJFOTZKGXEFKZDM-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.30
Rot. Bonds2

About 2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine

2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine (PubChem CID 150669523) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine
PubChem CID150669523
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine
SMILESNCc1cc(-c2nc3cc(N)ccc3o2)ccc1Br
InChIInChI=1S/C14H12BrN3O/c15-11-3-1-8(5-9(11)7-16)14-18-12-6-10(17)2-4-13(12)19-14/h1-6H,7,16-17H2
InChIKeyJFOTZKGXEFKZDM-UHFFFAOYSA-N
XLogP3.30
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.30
H-Bond Donors ≤ 52
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-ethoxyphenyl)-1,3-benzoxazol-5-amine
CID 91673892
2-[4-(fluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 168857392
2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 736009
2-(5-bromo-1-propylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine iodide
CID 102552511
2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 721061
3-(5-amino-1,3-benzoxazol-2-yl)phenol
CID 131880958
4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline
CID 1160387
2-(3-bromothiophen-2-yl)-1,3-benzoxazol-5-amine
CID 63797921
4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
CID 45361799
2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
CID 14901574
2-(3-bromo-4-fluorophenyl)-1,3-benzoxazol-6-amine
CID 103695116

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine (CID 150669523) is 2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine is NCc1cc(-c2nc3cc(N)ccc3o2)ccc1Br.
What is the InChIKey of 2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine?
The InChIKey is JFOTZKGXEFKZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c15-11-3-1-8(5-9(11)7-16)14-18-12-6-10(17)2-4-13(12)19-14/h1-6H,7,16-17H2.
What are the key properties of 2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine?
2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine has a molecular weight of 318.17 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-bromophenyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 150669523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).