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

C12H14BrN3O — CID 106387609

IUPAC4-bromo-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine
SMILESCc1cnc(C(C)Nc2ccc(Br)cc2N)o1
InChIInChI=1S/C12H14BrN3O/c1-7-6-15-12(17-7)8(2)16-11-4-3-9(13)5-10(11)14/h3-6,8,16H,14H2,1-2H3
InChIKeySQOUEBVJRLGDJH-UHFFFAOYSA-N
MW296.17 g/mol
LogP3.50
Rot. Bonds3

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

4-bromo-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine (PubChem CID 106387609) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 4-bromo-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine
PubChem CID106387609
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name4-bromo-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine
SMILESCc1cnc(C(C)Nc2ccc(Br)cc2N)o1
InChIInChI=1S/C12H14BrN3O/c1-7-6-15-12(17-7)8(2)16-11-4-3-9(13)5-10(11)14/h3-6,8,16H,14H2,1-2H3
InChIKeySQOUEBVJRLGDJH-UHFFFAOYSA-N
XLogP3.50
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 53.50
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

5-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline
CID 54882148
4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoroaniline
CID 54882218
4-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline
CID 65435158
4-bromo-3-fluoro-N-(1,3-oxazol-5-ylmethyl)aniline
CID 65964870
4-bromo-2-fluoro-N-(1,3-oxazol-5-ylmethyl)aniline
CID 65966521
5-bromo-2-fluoro-N-(1,3-oxazol-5-ylmethyl)aniline
CID 65966759
2-bromo-N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-4,6-difluoroaniline
CID 75452846
3-bromo-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline
CID 84587908
2,4,5-trifluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline
CID 86786151
5-bromo-2,4-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]aniline
CID 99824659
5-Bromo-4-fluoro-2-methyl-N-[(5-methyl-1,3-oxazol-2-YL)methyl]aniline
CID 99831894
5-bromo-2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)aniline
CID 102853229

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine (CID 106387609) is 4-bromo-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine is Cc1cnc(C(C)Nc2ccc(Br)cc2N)o1.
What is the InChIKey of 4-bromo-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine?
The InChIKey is SQOUEBVJRLGDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-7-6-15-12(17-7)8(2)16-11-4-3-9(13)5-10(11)14/h3-6,8,16H,14H2,1-2H3.
What are the key properties of 4-bromo-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine?
4-bromo-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine has a molecular weight of 296.17 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 106387609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).