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

C15H21BrFNO — CID 55148998

IUPACN-[[3-[(3-bromo-4-fluorophenyl)methyl]oxan-3-yl]methyl]ethanamine
SMILESCCNCC1(Cc2ccc(F)c(Br)c2)CCCOC1
InChIInChI=1S/C15H21BrFNO/c1-2-18-10-15(6-3-7-19-11-15)9-12-4-5-14(17)13(16)8-12/h4-5,8,18H,2-3,6-7,9-11H2,1H3
InChIKeyUBBYFWONXBPREC-UHFFFAOYSA-N
MW330.24 g/mol
LogP3.54
Rot. Bonds5

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

N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxan-3-yl]methyl]ethanamine (PubChem CID 55148998) has the molecular formula C15H21BrFNO and a molecular weight of 330.24 g/mol. Its IUPAC name is N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxan-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(3-bromo-4-fluorophenyl)methyl]oxan-3-yl]methyl]ethanamine
PubChem CID55148998
Molecular FormulaC15H21BrFNO
Molecular Weight330.24 g/mol
Exact Mass329.08
IUPAC NameN-[[3-[(3-bromo-4-fluorophenyl)methyl]oxan-3-yl]methyl]ethanamine
SMILESCCNCC1(Cc2ccc(F)c(Br)c2)CCCOC1
InChIInChI=1S/C15H21BrFNO/c1-2-18-10-15(6-3-7-19-11-15)9-12-4-5-14(17)13(16)8-12/h4-5,8,18H,2-3,6-7,9-11H2,1H3
InChIKeyUBBYFWONXBPREC-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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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxan-3-yl]methyl]ethanamine?
The IUPAC name of N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxan-3-yl]methyl]ethanamine (CID 55148998) is N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxan-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxan-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxan-3-yl]methyl]ethanamine is CCNCC1(Cc2ccc(F)c(Br)c2)CCCOC1.
What is the InChIKey of N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxan-3-yl]methyl]ethanamine?
The InChIKey is UBBYFWONXBPREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO/c1-2-18-10-15(6-3-7-19-11-15)9-12-4-5-14(17)13(16)8-12/h4-5,8,18H,2-3,6-7,9-11H2,1H3.
What are the key properties of N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxan-3-yl]methyl]ethanamine?
N-[[3-[(3-bromo-4-fluorophenyl)methyl]oxan-3-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-[[3-[(3-bromo-4-fluorophenyl)methyl]oxan-3-yl]methyl]ethanamine is sourced from PubChem (CID 55148998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).