2-[(4-bromo-2-methylphenoxy)methyl]-1,3-benzoxazol-5-amine

C15H13BrN2O2 — CID 79973126

IUPAC2-[(4-bromo-2-methylphenoxy)methyl]-1,3-benzoxazol-5-amine
SMILESCc1cc(Br)ccc1OCc1nc2cc(N)ccc2o1
InChIInChI=1S/C15H13BrN2O2/c1-9-6-10(16)2-4-13(9)19-8-15-18-12-7-11(17)3-5-14(12)20-15/h2-7H,8,17H2,1H3
InChIKeyLCHHPAXEBUAHSB-UHFFFAOYSA-N
MW333.19 g/mol
LogP4.06
Rot. Bonds3

About 2-[(4-bromo-2-methylphenoxy)methyl]-1,3-benzoxazol-5-amine

2-[(4-bromo-2-methylphenoxy)methyl]-1,3-benzoxazol-5-amine (PubChem CID 79973126) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylphenoxy)methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(4-bromo-2-methylphenoxy)methyl]-1,3-benzoxazol-5-amine
PubChem CID79973126
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name2-[(4-bromo-2-methylphenoxy)methyl]-1,3-benzoxazol-5-amine
SMILESCc1cc(Br)ccc1OCc1nc2cc(N)ccc2o1
InChIInChI=1S/C15H13BrN2O2/c1-9-6-10(16)2-4-13(9)19-8-15-18-12-7-11(17)3-5-14(12)20-15/h2-7H,8,17H2,1H3
InChIKeyLCHHPAXEBUAHSB-UHFFFAOYSA-N
XLogP4.06
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 54.06
H-Bond Donors ≤ 51
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-[(4-bromo-2-methylphenoxy)methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(4-bromo-2-methylphenoxy)methyl]-1,3-benzoxazol-5-amine (CID 79973126) is 2-[(4-bromo-2-methylphenoxy)methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(4-bromo-2-methylphenoxy)methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(4-bromo-2-methylphenoxy)methyl]-1,3-benzoxazol-5-amine is Cc1cc(Br)ccc1OCc1nc2cc(N)ccc2o1.
What is the InChIKey of 2-[(4-bromo-2-methylphenoxy)methyl]-1,3-benzoxazol-5-amine?
The InChIKey is LCHHPAXEBUAHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-9-6-10(16)2-4-13(9)19-8-15-18-12-7-11(17)3-5-14(12)20-15/h2-7H,8,17H2,1H3.
What are the key properties of 2-[(4-bromo-2-methylphenoxy)methyl]-1,3-benzoxazol-5-amine?
2-[(4-bromo-2-methylphenoxy)methyl]-1,3-benzoxazol-5-amine has a molecular weight of 333.19 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylphenoxy)methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 79973126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).