4,6-dibromo-7-methyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-amine

C17H16Br2N2O — CID 95910801

IUPAC4,6-dibromo-7-methyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-amine
SMILESCc1c(Br)c(N)c(Br)c2nc(-c3ccc(C(C)C)cc3)oc12
InChIInChI=1S/C17H16Br2N2O/c1-8(2)10-4-6-11(7-5-10)17-21-15-13(19)14(20)12(18)9(3)16(15)22-17/h4-8H,20H2,1-3H3
InChIKeyIDYANYVOQXQZRU-UHFFFAOYSA-N
MW424.14 g/mol
LogP6.03
Rot. Bonds2

About 4,6-dibromo-7-methyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-amine

4,6-dibromo-7-methyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-amine (PubChem CID 95910801) has the molecular formula C17H16Br2N2O and a molecular weight of 424.14 g/mol. Its IUPAC name is 4,6-dibromo-7-methyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name4,6-dibromo-7-methyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-amine
PubChem CID95910801
Molecular FormulaC17H16Br2N2O
Molecular Weight424.14 g/mol
Exact Mass421.96
IUPAC Name4,6-dibromo-7-methyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-amine
SMILESCc1c(Br)c(N)c(Br)c2nc(-c3ccc(C(C)C)cc3)oc12
InChIInChI=1S/C17H16Br2N2O/c1-8(2)10-4-6-11(7-5-10)17-21-15-13(19)14(20)12(18)9(3)16(15)22-17/h4-8H,20H2,1-3H3
InChIKeyIDYANYVOQXQZRU-UHFFFAOYSA-N
XLogP6.03
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.14
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6-dibromo-7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine
CID 95910799
4,6-dibromo-2-(2,4-dimethylphenyl)-7-methyl-1,3-benzoxazol-5-amine
CID 95910813
6,7-dimethyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazole
CID 95910925
4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 91673533
4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine
CID 91673542
7-chloro-4-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine
CID 94979363
4-ethyl-5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazole
CID 142936111
4-(5-amino-4,6-dibromo-1,3-benzoxazol-2-yl)phenol
CID 135958578
7-bromo-4,6-dimethyl-2-phenyl-1,3-benzoxazole
CID 82234163
2-bromo-4-(4-propan-2-ylphenyl)-1,3-oxazole
CID 102974645
7-bromo-2-(4-bromophenyl)-5,6-dimethyl-1,3-benzoxazole
CID 28690923
4,7-dimethyl-2-phenyl-1,3-benzoxazol-5-amine
CID 82231793

Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-7-methyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 4,6-dibromo-7-methyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-amine (CID 95910801) is 4,6-dibromo-7-methyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 4,6-dibromo-7-methyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 4,6-dibromo-7-methyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-amine is Cc1c(Br)c(N)c(Br)c2nc(-c3ccc(C(C)C)cc3)oc12.
What is the InChIKey of 4,6-dibromo-7-methyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-amine?
The InChIKey is IDYANYVOQXQZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O/c1-8(2)10-4-6-11(7-5-10)17-21-15-13(19)14(20)12(18)9(3)16(15)22-17/h4-8H,20H2,1-3H3.
What are the key properties of 4,6-dibromo-7-methyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-amine?
4,6-dibromo-7-methyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-amine has a molecular weight of 424.14 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-7-methyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 95910801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).