1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine

C16H24BrNO2 — CID 116520806

IUPAC1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1cc(Br)ccc1OCC1CCC(C)(C)O1
InChIInChI=1S/C16H24BrNO2/c1-11(18-4)14-9-12(17)5-6-15(14)19-10-13-7-8-16(2,3)20-13/h5-6,9,11,13,18H,7-8,10H2,1-4H3
InChIKeyCEGJENLGILHNIS-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.07
Rot. Bonds5

About 1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine

1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine (PubChem CID 116520806) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine
PubChem CID116520806
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1cc(Br)ccc1OCC1CCC(C)(C)O1
InChIInChI=1S/C16H24BrNO2/c1-11(18-4)14-9-12(17)5-6-15(14)19-10-13-7-8-16(2,3)20-13/h5-6,9,11,13,18H,7-8,10H2,1-4H3
InChIKeyCEGJENLGILHNIS-UHFFFAOYSA-N
XLogP4.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]ethanamine
CID 116520805
1-[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methylphenyl]-N-ethylethanamine
CID 116520773
1-[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-N-ethylethanamine
CID 116520860
N-[[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine
CID 116520729
1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorophenyl]-N-methylethanamine
CID 107716568
1-[5-chloro-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]ethanamine
CID 116520800
1-(5-bromo-2-cyclobutyloxyphenyl)-N-methylethanamine
CID 82976387
5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane
CID 116522372
4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile
CID 116521824
N-[[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine
CID 116520835
(1R)-1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxyphenyl]ethanamine
CID 104889481
(1R)-1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxyphenyl]ethanol
CID 104889574

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine?
The IUPAC name of 1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine (CID 116520806) is 1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine is CNC(C)c1cc(Br)ccc1OCC1CCC(C)(C)O1.
What is the InChIKey of 1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine?
The InChIKey is CEGJENLGILHNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-11(18-4)14-9-12(17)5-6-15(14)19-10-13-7-8-16(2,3)20-13/h5-6,9,11,13,18H,7-8,10H2,1-4H3.
What are the key properties of 1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine?
1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine has a molecular weight of 342.28 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine is sourced from PubChem (CID 116520806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).