4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine

C12H16BrNO — CID 118225629

IUPAC4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc2c(c1)N(CCCBr)CCO2
InChIInChI=1S/C12H16BrNO/c1-10-3-4-12-11(9-10)14(6-2-5-13)7-8-15-12/h3-4,9H,2,5-8H2,1H3
InChIKeyGEJZGLXDRPDIES-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.98
Rot. Bonds3

About 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine

4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 118225629) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID118225629
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1ccc2c(c1)N(CCCBr)CCO2
InChIInChI=1S/C12H16BrNO/c1-10-3-4-12-11(9-10)14(6-2-5-13)7-8-15-12/h3-4,9H,2,5-8H2,1H3
InChIKeyGEJZGLXDRPDIES-UHFFFAOYSA-N
XLogP2.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 82096930
N-ethyl-3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 82096952
4,6-dimethyl-2,3-dihydro-1,4-benzoxazine;ethane
CID 90795245
4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine;1,3-dibromopropane;methane;6-methyl-3,4-dihydro-2H-chromene;bis(6-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzoxazine);1-methylpiperazine
CID 159233201
2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
CID 82096917
methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate
CID 118225615
3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-1-(4-methylpiperazin-1-yl)propan-1-one;hydrofluoride
CID 159392979
3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 118225604
1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 118234205
7-methyl-5-[2-(3-methylmorpholin-4-yl)ethyl]-3,4-dihydro-2H-1,5-benzoxazepine
CID 136540118
[4-[(4-methylphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]methanol
CID 82057953
3-(7-amino-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-ol
CID 118889008

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine (CID 118225629) is 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine is Cc1ccc2c(c1)N(CCCBr)CCO2.
What is the InChIKey of 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is GEJZGLXDRPDIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-10-3-4-12-11(9-10)14(6-2-5-13)7-8-15-12/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine?
4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 270.17 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropyl)-6-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 118225629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).