4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine

C11H12BrN3O — CID 65342229

IUPAC4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine
SMILESCc1cc(CNc2cc(Br)ccc2N)on1
InChIInChI=1S/C11H12BrN3O/c1-7-4-9(16-15-7)6-14-11-5-8(12)2-3-10(11)13/h2-5,14H,6,13H2,1H3
InChIKeyJEEKPRKNJODLBY-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.94
Rot. Bonds3

About 4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine

4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine (PubChem CID 65342229) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine
PubChem CID65342229
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine
SMILESCc1cc(CNc2cc(Br)ccc2N)on1
InChIInChI=1S/C11H12BrN3O/c1-7-4-9(16-15-7)6-14-11-5-8(12)2-3-10(11)13/h2-5,14H,6,13H2,1H3
InChIKeyJEEKPRKNJODLBY-UHFFFAOYSA-N
XLogP2.94
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.94
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

4-fluoro-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine
CID 62376804
4-bromo-2-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 65343098
4-bromo-2-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzene-1,2-diamine
CID 114185801
2-bromo-6-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
CID 114880886
2-fluoro-5-methoxy-1-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,4-diamine
CID 107259085
2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
CID 113323939
6-methoxy-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridine-2,3-diamine
CID 113286515
4-bromo-2-N-propylbenzene-1,2-diamine
CID 65343342
2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline
CID 60720638
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 62312935
3-amino-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzamide
CID 112578680
5-fluoro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide
CID 55234103

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine (CID 65342229) is 4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine is Cc1cc(CNc2cc(Br)ccc2N)on1.
What is the InChIKey of 4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine?
The InChIKey is JEEKPRKNJODLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-7-4-9(16-15-7)6-14-11-5-8(12)2-3-10(11)13/h2-5,14H,6,13H2,1H3.
What are the key properties of 4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine?
4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine has a molecular weight of 282.14 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 65342229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).