4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C17H24BrNO — CID 65015547

IUPAC4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESBrCC(CN1CCOC2CCCCC21)c1ccccc1
InChIInChI=1S/C17H24BrNO/c18-12-15(14-6-2-1-3-7-14)13-19-10-11-20-17-9-5-4-8-16(17)19/h1-3,6-7,15-17H,4-5,8-13H2
InChIKeyIKSYTFPCTYYKMX-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.81
Rot. Bonds4

About 4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 65015547) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is 4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID65015547
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESBrCC(CN1CCOC2CCCCC21)c1ccccc1
InChIInChI=1S/C17H24BrNO/c18-12-15(14-6-2-1-3-7-14)13-19-10-11-20-17-9-5-4-8-16(17)19/h1-3,6-7,15-17H,4-5,8-13H2
InChIKeyIKSYTFPCTYYKMX-UHFFFAOYSA-N
XLogP3.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 65015547) is 4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is BrCC(CN1CCOC2CCCCC21)c1ccccc1.
What is the InChIKey of 4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is IKSYTFPCTYYKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c18-12-15(14-6-2-1-3-7-14)13-19-10-11-20-17-9-5-4-8-16(17)19/h1-3,6-7,15-17H,4-5,8-13H2.
What are the key properties of 4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 338.29 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 65015547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).