1-[5-bromo-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine

C16H17BrFNO2 — CID 102876048

IUPAC1-[5-bromo-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)ccc1OCc1ccc(OC)cc1F
InChIInChI=1S/C16H17BrFNO2/c1-19-9-12-7-13(17)4-6-16(12)21-10-11-3-5-14(20-2)8-15(11)18/h3-8,19H,9-10H2,1-2H3
InChIKeyPCOMVDDZEUTGLO-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.90
Rot. Bonds6

About 1-[5-bromo-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine

1-[5-bromo-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine (PubChem CID 102876048) has the molecular formula C16H17BrFNO2 and a molecular weight of 354.22 g/mol. Its IUPAC name is 1-[5-bromo-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
PubChem CID102876048
Molecular FormulaC16H17BrFNO2
Molecular Weight354.22 g/mol
Exact Mass353.04
IUPAC Name1-[5-bromo-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)ccc1OCc1ccc(OC)cc1F
InChIInChI=1S/C16H17BrFNO2/c1-19-9-12-7-13(17)4-6-16(12)21-10-11-3-5-14(20-2)8-15(11)18/h3-8,19H,9-10H2,1-2H3
InChIKeyPCOMVDDZEUTGLO-UHFFFAOYSA-N
XLogP3.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 60881982
1-[2-bromo-5-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 102876103
2-bromo-1-[(5-bromo-2-fluorophenyl)methoxy]-4-methoxybenzene
CID 104707288
1-[2-[(2-bromophenyl)methoxy]-5-methoxyphenyl]-N-methylmethanamine
CID 60880406
1-[4-bromo-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]ethanone
CID 102947956
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332630
1-[2-[(2-bromo-5-methoxyphenyl)methoxy]-5-methylphenyl]-N-methylmethanamine
CID 65321998
1-[2-[[4-methoxy-2-(methylaminomethyl)phenyl]methoxy]phenyl]-N-methylmethanamine
CID 123641873
1-(4-bromo-2-fluorophenyl)-N-methylmethanamine
CID 43090177
1-bromo-2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzene
CID 102876842
1-[5-bromo-2-(3-fluoropropoxy)phenyl]-N-methylmethanamine
CID 81105522
1-(2-ethoxy-5-methoxyphenyl)-N-methylmethanamine
CID 43276259

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine (CID 102876048) is 1-[5-bromo-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine is CNCc1cc(Br)ccc1OCc1ccc(OC)cc1F.
What is the InChIKey of 1-[5-bromo-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine?
The InChIKey is PCOMVDDZEUTGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO2/c1-19-9-12-7-13(17)4-6-16(12)21-10-11-3-5-14(20-2)8-15(11)18/h3-8,19H,9-10H2,1-2H3.
What are the key properties of 1-[5-bromo-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine?
1-[5-bromo-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine has a molecular weight of 354.22 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(2-fluoro-4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 102876048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).