N-(4-bromophenyl)-5-methyl-7-prop-2-enyl-1,3-benzoxazol-2-amine

C17H15BrN2O — CID 58597142

IUPACN-(4-bromophenyl)-5-methyl-7-prop-2-enyl-1,3-benzoxazol-2-amine
SMILESC=CCc1cc(C)cc2nc(Nc3ccc(Br)cc3)oc12
InChIInChI=1S/C17H15BrN2O/c1-3-4-12-9-11(2)10-15-16(12)21-17(20-15)19-14-7-5-13(18)6-8-14/h3,5-10H,1,4H2,2H3,(H,19,20)
InChIKeyLXIFKCNVOKUCHM-UHFFFAOYSA-N
MW343.22 g/mol
LogP5.37
Rot. Bonds4

About N-(4-bromophenyl)-5-methyl-7-prop-2-enyl-1,3-benzoxazol-2-amine

N-(4-bromophenyl)-5-methyl-7-prop-2-enyl-1,3-benzoxazol-2-amine (PubChem CID 58597142) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-methyl-7-prop-2-enyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-methyl-7-prop-2-enyl-1,3-benzoxazol-2-amine
PubChem CID58597142
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC NameN-(4-bromophenyl)-5-methyl-7-prop-2-enyl-1,3-benzoxazol-2-amine
SMILESC=CCc1cc(C)cc2nc(Nc3ccc(Br)cc3)oc12
InChIInChI=1S/C17H15BrN2O/c1-3-4-12-9-11(2)10-15-16(12)21-17(20-15)19-14-7-5-13(18)6-8-14/h3,5-10H,1,4H2,2H3,(H,19,20)
InChIKeyLXIFKCNVOKUCHM-UHFFFAOYSA-N
XLogP5.37
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.22
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-methyl-7-prop-2-enyl-1,3-benzoxazol-2-amine?
The IUPAC name of N-(4-bromophenyl)-5-methyl-7-prop-2-enyl-1,3-benzoxazol-2-amine (CID 58597142) is N-(4-bromophenyl)-5-methyl-7-prop-2-enyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(4-bromophenyl)-5-methyl-7-prop-2-enyl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(4-bromophenyl)-5-methyl-7-prop-2-enyl-1,3-benzoxazol-2-amine is C=CCc1cc(C)cc2nc(Nc3ccc(Br)cc3)oc12.
What is the InChIKey of N-(4-bromophenyl)-5-methyl-7-prop-2-enyl-1,3-benzoxazol-2-amine?
The InChIKey is LXIFKCNVOKUCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-3-4-12-9-11(2)10-15-16(12)21-17(20-15)19-14-7-5-13(18)6-8-14/h3,5-10H,1,4H2,2H3,(H,19,20).
What are the key properties of N-(4-bromophenyl)-5-methyl-7-prop-2-enyl-1,3-benzoxazol-2-amine?
N-(4-bromophenyl)-5-methyl-7-prop-2-enyl-1,3-benzoxazol-2-amine has a molecular weight of 343.22 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-methyl-7-prop-2-enyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 58597142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).