6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine

C16H16BrNO2 — CID 68788129

IUPAC6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(CN2CCOc3ccc(Br)cc32)cc1
InChIInChI=1S/C16H16BrNO2/c1-19-14-5-2-12(3-6-14)11-18-8-9-20-16-7-4-13(17)10-15(16)18/h2-7,10H,8-9,11H2,1H3
InChIKeyPCTYEKJFUKYZRK-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.86
Rot. Bonds3

About 6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine

6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 68788129) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID68788129
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCOc1ccc(CN2CCOc3ccc(Br)cc32)cc1
InChIInChI=1S/C16H16BrNO2/c1-19-14-5-2-12(3-6-14)11-18-8-9-20-16-7-4-13(17)10-15(16)18/h2-7,10H,8-9,11H2,1H3
InChIKeyPCTYEKJFUKYZRK-UHFFFAOYSA-N
XLogP3.86
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine (CID 68788129) is 6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine is COc1ccc(CN2CCOc3ccc(Br)cc32)cc1.
What is the InChIKey of 6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is PCTYEKJFUKYZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-19-14-5-2-12(3-6-14)11-18-8-9-20-16-7-4-13(17)10-15(16)18/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine?
6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 334.21 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 68788129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).