2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine

C15H14BrN3O — CID 79890343

IUPAC2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine
SMILESCC(Nc1nc2cc(N)ccc2o1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrN3O/c1-9(10-2-4-11(16)5-3-10)18-15-19-13-8-12(17)6-7-14(13)20-15/h2-9H,17H2,1H3,(H,18,19)
InChIKeyFCLHRHNAXJEPRE-UHFFFAOYSA-N
MW332.20 g/mol
LogP4.35
Rot. Bonds3

About 2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine

2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine (PubChem CID 79890343) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine
PubChem CID79890343
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine
SMILESCC(Nc1nc2cc(N)ccc2o1)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrN3O/c1-9(10-2-4-11(16)5-3-10)18-15-19-13-8-12(17)6-7-14(13)20-15/h2-9H,17H2,1H3,(H,18,19)
InChIKeyFCLHRHNAXJEPRE-UHFFFAOYSA-N
XLogP4.35
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine (CID 79890343) is 2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine is CC(Nc1nc2cc(N)ccc2o1)c1ccc(Br)cc1.
What is the InChIKey of 2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine?
The InChIKey is FCLHRHNAXJEPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c1-9(10-2-4-11(16)5-3-10)18-15-19-13-8-12(17)6-7-14(13)20-15/h2-9H,17H2,1H3,(H,18,19).
What are the key properties of 2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine?
2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine has a molecular weight of 332.20 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79890343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).