6-(3-bromo-4-methylphenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine

C16H16BrNO — CID 116817481

IUPAC6-(3-bromo-4-methylphenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1ccc(-c2ccc3c(c2)NCC(C)O3)cc1Br
InChIInChI=1S/C16H16BrNO/c1-10-3-4-12(7-14(10)17)13-5-6-16-15(8-13)18-9-11(2)19-16/h3-8,11,18H,9H2,1-2H3
InChIKeyQYMOURNZKPOVGX-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.62
Rot. Bonds1

About 6-(3-bromo-4-methylphenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine

6-(3-bromo-4-methylphenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 116817481) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 6-(3-bromo-4-methylphenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-(3-bromo-4-methylphenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID116817481
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name6-(3-bromo-4-methylphenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1ccc(-c2ccc3c(c2)NCC(C)O3)cc1Br
InChIInChI=1S/C16H16BrNO/c1-10-3-4-12(7-14(10)17)13-5-6-16-15(8-13)18-9-11(2)19-16/h3-8,11,18H,9H2,1-2H3
InChIKeyQYMOURNZKPOVGX-UHFFFAOYSA-N
XLogP4.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(2-bromophenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 116817485
2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116817465
2,6,7-trimethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82229720
(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 94804094
4-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-amine
CID 82025072
(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid
CID 167718558
2-methyl-6-methylsulfonyl-3,4-dihydro-2H-1,4-benzoxazine
CID 80503022
N-ethyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-amine
CID 82059310
6-[(3,5-dimethylcyclohexylidene)methyl]-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 123180259
7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 90244467
2-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-ol
CID 69369715
3-methyl-N-[1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]butan-1-amine
CID 82261596

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-methylphenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-(3-bromo-4-methylphenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine (CID 116817481) is 6-(3-bromo-4-methylphenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-(3-bromo-4-methylphenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-(3-bromo-4-methylphenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine is Cc1ccc(-c2ccc3c(c2)NCC(C)O3)cc1Br.
What is the InChIKey of 6-(3-bromo-4-methylphenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is QYMOURNZKPOVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c1-10-3-4-12(7-14(10)17)13-5-6-16-15(8-13)18-9-11(2)19-16/h3-8,11,18H,9H2,1-2H3.
What are the key properties of 6-(3-bromo-4-methylphenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine?
6-(3-bromo-4-methylphenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 318.21 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-methylphenyl)-2-methyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 116817481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).