2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine

C15H14BrN3O — CID 79890822

IUPAC2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine
SMILESCc1cc(Br)cc(C)c1Nc1nc2cc(N)ccc2o1
InChIInChI=1S/C15H14BrN3O/c1-8-5-10(16)6-9(2)14(8)19-15-18-12-7-11(17)3-4-13(12)20-15/h3-7H,17H2,1-2H3,(H,18,19)
InChIKeyITTNEYUHJLDCNC-UHFFFAOYSA-N
MW332.20 g/mol
LogP4.53
Rot. Bonds2

About 2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine

2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine (PubChem CID 79890822) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine
PubChem CID79890822
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine
SMILESCc1cc(Br)cc(C)c1Nc1nc2cc(N)ccc2o1
InChIInChI=1S/C15H14BrN3O/c1-8-5-10(16)6-9(2)14(8)19-15-18-12-7-11(17)3-4-13(12)20-15/h3-7H,17H2,1-2H3,(H,18,19)
InChIKeyITTNEYUHJLDCNC-UHFFFAOYSA-N
XLogP4.53
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 54.53
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-N-(2-chloro-6-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890897
2-N-(2,3-dimethylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79885014
2-N-(5-chloro-2-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79885838
2-N-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79884466
2-N-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-2,6-diamine
CID 79893467
2-N-(4-methoxy-3-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890647
2-N-(2-fluoro-4-methylphenyl)-1,3-benzoxazole-2,5-diamine
CID 79885549
2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine
CID 79890343
2-N-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
CID 79890068
2-[(5-amino-1,3-benzoxazol-2-yl)amino]-3-methoxybenzonitrile
CID 107466514
2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79885847
2-N-(3-methoxyphenyl)-1,3-benzoxazole-2,5-diamine
CID 79884918

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine (CID 79890822) is 2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine is Cc1cc(Br)cc(C)c1Nc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is ITTNEYUHJLDCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c1-8-5-10(16)6-9(2)14(8)19-15-18-12-7-11(17)3-4-13(12)20-15/h3-7H,17H2,1-2H3,(H,18,19).
What are the key properties of 2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine?
2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 332.20 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-2,6-dimethylphenyl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79890822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).