1-[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine

C16H17Br2NO2 — CID 79406092

IUPAC1-[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine
SMILESCNCc1cccc(COc2cc(Br)c(OC)cc2Br)c1
InChIInChI=1S/C16H17Br2NO2/c1-19-9-11-4-3-5-12(6-11)10-21-16-8-13(17)15(20-2)7-14(16)18/h3-8,19H,9-10H2,1-2H3
InChIKeyMCIYRBGZFYHVKW-UHFFFAOYSA-N
MW415.13 g/mol
LogP4.52
Rot. Bonds6

About 1-[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine

1-[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine (PubChem CID 79406092) has the molecular formula C16H17Br2NO2 and a molecular weight of 415.13 g/mol. Its IUPAC name is 1-[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine
PubChem CID79406092
Molecular FormulaC16H17Br2NO2
Molecular Weight415.13 g/mol
Exact Mass412.96
IUPAC Name1-[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine
SMILESCNCc1cccc(COc2cc(Br)c(OC)cc2Br)c1
InChIInChI=1S/C16H17Br2NO2/c1-19-9-11-4-3-5-12(6-11)10-21-16-8-13(17)15(20-2)7-14(16)18/h3-8,19H,9-10H2,1-2H3
InChIKeyMCIYRBGZFYHVKW-UHFFFAOYSA-N
XLogP4.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.13
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]methanamine
CID 79416158
1-[3-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 62459792
N-methyl-1-[3-[(2-methylsulfanylphenoxy)methyl]phenyl]methanamine
CID 63647224
1-[3-bromo-4-[(2-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 63045660
1-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-methylmethanamine;hydrochloride
CID 17293869
1-[3-[(4-bromo-3-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 65201443
2-bromo-5-[(2,5-dibromo-4-methoxyphenoxy)methyl]aniline
CID 115557562
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415836
1-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-methylmethanamine
CID 60882964
N-methyl-1-[3-[(3-methylphenoxy)methyl]phenyl]methanamine
CID 55077028
1-[3-bromo-4-(pyrimidin-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 55145987
1-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741925

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine (CID 79406092) is 1-[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine is CNCc1cccc(COc2cc(Br)c(OC)cc2Br)c1.
What is the InChIKey of 1-[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine?
The InChIKey is MCIYRBGZFYHVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO2/c1-19-9-11-4-3-5-12(6-11)10-21-16-8-13(17)15(20-2)7-14(16)18/h3-8,19H,9-10H2,1-2H3.
What are the key properties of 1-[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine?
1-[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine has a molecular weight of 415.13 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,5-dibromo-4-methoxyphenoxy)methyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 79406092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).