N-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine

C15H21BrFNO — CID 79709588

IUPACN-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine
SMILESCCNCC1(Cc2cc(F)cc(Br)c2)CCOCC1
InChIInChI=1S/C15H21BrFNO/c1-2-18-11-15(3-5-19-6-4-15)10-12-7-13(16)9-14(17)8-12/h7-9,18H,2-6,10-11H2,1H3
InChIKeyAASMRXIIUNHWRU-UHFFFAOYSA-N
MW330.24 g/mol
LogP3.54
Rot. Bonds5

About N-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine

N-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine (PubChem CID 79709588) has the molecular formula C15H21BrFNO and a molecular weight of 330.24 g/mol. Its IUPAC name is N-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine
PubChem CID79709588
Molecular FormulaC15H21BrFNO
Molecular Weight330.24 g/mol
Exact Mass329.08
IUPAC NameN-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine
SMILESCCNCC1(Cc2cc(F)cc(Br)c2)CCOCC1
InChIInChI=1S/C15H21BrFNO/c1-2-18-11-15(3-5-19-6-4-15)10-12-7-13(16)9-14(17)8-12/h7-9,18H,2-6,10-11H2,1H3
InChIKeyAASMRXIIUNHWRU-UHFFFAOYSA-N
XLogP3.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(3-bromo-5-fluorophenyl)methyl]cyclopropyl]methyl]-2-methylpropan-1-amine
CID 79709667
N-[[1-[(3-bromo-5-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine
CID 79697362
N-[[4-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-yl]methyl]ethanamine
CID 62390459
3-(bromomethyl)-3-[(3,5-difluorophenyl)methyl]oxolane
CID 105410937
N-[[1-[(3-fluorophenyl)methyl]cyclobutyl]methyl]ethanamine
CID 65194315
N-[(4-ethyloxan-4-yl)methyl]ethanamine
CID 62907127
[4-[(3-bromo-5-fluorophenyl)methylamino]oxan-4-yl]methanol
CID 113249833
1-[(3-bromo-5-fluorophenyl)methyl]cyclopropan-1-amine
CID 79711556
1-[4-[(4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine
CID 62906604
N-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine
CID 62904854
3-[(3-bromo-5-fluorophenyl)methyl]oxetan-3-ol
CID 164649441
2-(3-bromo-5-fluorophenyl)-1-(4-methoxyoxan-4-yl)-N-methylethanamine
CID 116764652

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine?
The IUPAC name of N-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine (CID 79709588) is N-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine is CCNCC1(Cc2cc(F)cc(Br)c2)CCOCC1.
What is the InChIKey of N-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine?
The InChIKey is AASMRXIIUNHWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO/c1-2-18-11-15(3-5-19-6-4-15)10-12-7-13(16)9-14(17)8-12/h7-9,18H,2-6,10-11H2,1H3.
What are the key properties of N-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine?
N-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine has a molecular weight of 330.24 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]ethanamine is sourced from PubChem (CID 79709588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).