N-[[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine

C16H24BrNO2 — CID 116520729

IUPACN-[[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)ccc1OCC1CCC(C)(C)O1
InChIInChI=1S/C16H24BrNO2/c1-4-18-10-12-9-13(17)5-6-15(12)19-11-14-7-8-16(2,3)20-14/h5-6,9,14,18H,4,7-8,10-11H2,1-3H3
InChIKeyUBMUMDRQBSKQPT-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.89
Rot. Bonds6

About N-[[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine

N-[[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine (PubChem CID 116520729) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine
PubChem CID116520729
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC NameN-[[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)ccc1OCC1CCC(C)(C)O1
InChIInChI=1S/C16H24BrNO2/c1-4-18-10-12-9-13(17)5-6-15(12)19-11-14-7-8-16(2,3)20-14/h5-6,9,14,18H,4,7-8,10-11H2,1-3H3
InChIKeyUBMUMDRQBSKQPT-UHFFFAOYSA-N
XLogP3.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]methyl]propan-1-amine
CID 107695869
1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-N-methylethanamine
CID 116520806
1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]ethanamine
CID 116520805
N-[(5-bromo-2-ethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17292192
N-[[5-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-1-amine
CID 103132827
5-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]-2,2-dimethyloxolane
CID 116522372
N-[[5-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine
CID 65158825
1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 107686630
1-[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methylphenyl]-N-ethylethanamine
CID 116520773
2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methylaniline
CID 116520626
4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile
CID 116521824
5-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-2,2-dimethyloxolane
CID 116522388

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine (CID 116520729) is N-[[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine is CCNCc1cc(Br)ccc1OCC1CCC(C)(C)O1.
What is the InChIKey of N-[[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine?
The InChIKey is UBMUMDRQBSKQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-4-18-10-12-9-13(17)5-6-15(12)19-11-14-7-8-16(2,3)20-14/h5-6,9,14,18H,4,7-8,10-11H2,1-3H3.
What are the key properties of N-[[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine?
N-[[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine has a molecular weight of 342.28 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 116520729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).