N-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine

C15H15BrF2N2O — CID 107539197

IUPACN-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine
SMILESCCNC(c1cncc(OC)c1)c1ccc(F)c(F)c1Br
InChIInChI=1S/C15H15BrF2N2O/c1-3-20-15(9-6-10(21-2)8-19-7-9)11-4-5-12(17)14(18)13(11)16/h4-8,15,20H,3H2,1-2H3
InChIKeyONPSNVKGMAELIN-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.83
Rot. Bonds5

About N-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine

N-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine (PubChem CID 107539197) has the molecular formula C15H15BrF2N2O and a molecular weight of 357.20 g/mol. Its IUPAC name is N-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine
PubChem CID107539197
Molecular FormulaC15H15BrF2N2O
Molecular Weight357.20 g/mol
Exact Mass356.03
IUPAC NameN-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine
SMILESCCNC(c1cncc(OC)c1)c1ccc(F)c(F)c1Br
InChIInChI=1S/C15H15BrF2N2O/c1-3-20-15(9-6-10(21-2)8-19-7-9)11-4-5-12(17)14(18)13(11)16/h4-8,15,20H,3H2,1-2H3
InChIKeyONPSNVKGMAELIN-UHFFFAOYSA-N
XLogP3.83
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(5-methoxy-3-pyridinyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 105025866
N-[(2-bromo-3,4-difluorophenyl)-(5-fluoro-3-pyridinyl)methyl]ethanamine
CID 107539207
N-[(2,6-difluoro-3-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine
CID 105025947
N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 107539382
(2-bromo-3,4-difluorophenyl)-(5-ethoxy-3-pyridinyl)methanamine
CID 107538741
N-[(2,3-dimethylphenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine
CID 105025837
N-[(2-bromo-3,4-difluorophenyl)-(4-ethylphenyl)methyl]ethanamine
CID 107539210
N-[(2-bromo-3,4-difluorophenyl)-(furan-3-yl)methyl]ethanamine
CID 107539344
N-[(2-bromo-3-fluorophenyl)-(3-methoxyphenyl)methyl]ethanamine
CID 115786059
N-[(2-bromo-3,4-difluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 107539255
2-(2,3-difluorophenyl)-N-ethyl-1-(5-methoxy-3-pyridinyl)ethanamine
CID 105026123
(5-methoxy-3-pyridinyl)-(2,3,4-trifluorophenyl)methanol
CID 115828863

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine (CID 107539197) is N-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine is CCNC(c1cncc(OC)c1)c1ccc(F)c(F)c1Br.
What is the InChIKey of N-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine?
The InChIKey is ONPSNVKGMAELIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF2N2O/c1-3-20-15(9-6-10(21-2)8-19-7-9)11-4-5-12(17)14(18)13(11)16/h4-8,15,20H,3H2,1-2H3.
What are the key properties of N-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine?
N-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine has a molecular weight of 357.20 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3,4-difluorophenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine is sourced from PubChem (CID 107539197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).