4-(3-bromo-2-phenylpropyl)-3,3-dimethylmorpholine

C15H22BrNO — CID 65016564

IUPAC4-(3-bromo-2-phenylpropyl)-3,3-dimethylmorpholine
SMILESCC1(C)COCCN1CC(CBr)c1ccccc1
InChIInChI=1S/C15H22BrNO/c1-15(2)12-18-9-8-17(15)11-14(10-16)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3
InChIKeyCELHPPZQTWJJMN-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.28
Rot. Bonds4

About 4-(3-bromo-2-phenylpropyl)-3,3-dimethylmorpholine

4-(3-bromo-2-phenylpropyl)-3,3-dimethylmorpholine (PubChem CID 65016564) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-(3-bromo-2-phenylpropyl)-3,3-dimethylmorpholine.

Molecular Properties

Compound Name4-(3-bromo-2-phenylpropyl)-3,3-dimethylmorpholine
PubChem CID65016564
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name4-(3-bromo-2-phenylpropyl)-3,3-dimethylmorpholine
SMILESCC1(C)COCCN1CC(CBr)c1ccccc1
InChIInChI=1S/C15H22BrNO/c1-15(2)12-18-9-8-17(15)11-14(10-16)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3
InChIKeyCELHPPZQTWJJMN-UHFFFAOYSA-N
XLogP3.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.28
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)-3,3-dimethylmorpholine?
The IUPAC name of 4-(3-bromo-2-phenylpropyl)-3,3-dimethylmorpholine (CID 65016564) is 4-(3-bromo-2-phenylpropyl)-3,3-dimethylmorpholine.
What is the SMILES notation for 4-(3-bromo-2-phenylpropyl)-3,3-dimethylmorpholine?
The canonical SMILES for 4-(3-bromo-2-phenylpropyl)-3,3-dimethylmorpholine is CC1(C)COCCN1CC(CBr)c1ccccc1.
What is the InChIKey of 4-(3-bromo-2-phenylpropyl)-3,3-dimethylmorpholine?
The InChIKey is CELHPPZQTWJJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-15(2)12-18-9-8-17(15)11-14(10-16)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3.
What are the key properties of 4-(3-bromo-2-phenylpropyl)-3,3-dimethylmorpholine?
4-(3-bromo-2-phenylpropyl)-3,3-dimethylmorpholine has a molecular weight of 312.25 g/mol, XLogP of 3.28, 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)-3,3-dimethylmorpholine is sourced from PubChem (CID 65016564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).