2-[4-[(3-bromo-2-methylphenyl)methylamino]oxan-4-yl]ethanol

C15H22BrNO2 — CID 75434960

IUPAC2-[4-[(3-bromo-2-methylphenyl)methylamino]oxan-4-yl]ethanol
SMILESCc1c(Br)cccc1CNC1(CCO)CCOCC1
InChIInChI=1S/C15H22BrNO2/c1-12-13(3-2-4-14(12)16)11-17-15(5-8-18)6-9-19-10-7-15/h2-4,17-18H,5-11H2,1H3
InChIKeyYGWQGGPETKXYSM-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.78
Rot. Bonds5

About 2-[4-[(3-bromo-2-methylphenyl)methylamino]oxan-4-yl]ethanol

2-[4-[(3-bromo-2-methylphenyl)methylamino]oxan-4-yl]ethanol (PubChem CID 75434960) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-[4-[(3-bromo-2-methylphenyl)methylamino]oxan-4-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3-bromo-2-methylphenyl)methylamino]oxan-4-yl]ethanol
PubChem CID75434960
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name2-[4-[(3-bromo-2-methylphenyl)methylamino]oxan-4-yl]ethanol
SMILESCc1c(Br)cccc1CNC1(CCO)CCOCC1
InChIInChI=1S/C15H22BrNO2/c1-12-13(3-2-4-14(12)16)11-17-15(5-8-18)6-9-19-10-7-15/h2-4,17-18H,5-11H2,1H3
InChIKeyYGWQGGPETKXYSM-UHFFFAOYSA-N
XLogP2.78
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromo-2-methylphenyl)methylamino]oxan-4-yl]ethanol?
The IUPAC name of 2-[4-[(3-bromo-2-methylphenyl)methylamino]oxan-4-yl]ethanol (CID 75434960) is 2-[4-[(3-bromo-2-methylphenyl)methylamino]oxan-4-yl]ethanol.
What is the SMILES notation for 2-[4-[(3-bromo-2-methylphenyl)methylamino]oxan-4-yl]ethanol?
The canonical SMILES for 2-[4-[(3-bromo-2-methylphenyl)methylamino]oxan-4-yl]ethanol is Cc1c(Br)cccc1CNC1(CCO)CCOCC1.
What is the InChIKey of 2-[4-[(3-bromo-2-methylphenyl)methylamino]oxan-4-yl]ethanol?
The InChIKey is YGWQGGPETKXYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-12-13(3-2-4-14(12)16)11-17-15(5-8-18)6-9-19-10-7-15/h2-4,17-18H,5-11H2,1H3.
What are the key properties of 2-[4-[(3-bromo-2-methylphenyl)methylamino]oxan-4-yl]ethanol?
2-[4-[(3-bromo-2-methylphenyl)methylamino]oxan-4-yl]ethanol has a molecular weight of 328.25 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromo-2-methylphenyl)methylamino]oxan-4-yl]ethanol is sourced from PubChem (CID 75434960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).