[3-[(4-bromo-3-methylphenoxy)methyl]-4-methoxyphenyl]methanamine

C16H18BrNO2 — CID 83133090

IUPAC[3-[(4-bromo-3-methylphenoxy)methyl]-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)cc1COc1ccc(Br)c(C)c1
InChIInChI=1S/C16H18BrNO2/c1-11-7-14(4-5-15(11)17)20-10-13-8-12(9-18)3-6-16(13)19-2/h3-8H,9-10,18H2,1-2H3
InChIKeyLGWRBWAFTPLCNX-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.80
Rot. Bonds5

About [3-[(4-bromo-3-methylphenoxy)methyl]-4-methoxyphenyl]methanamine

[3-[(4-bromo-3-methylphenoxy)methyl]-4-methoxyphenyl]methanamine (PubChem CID 83133090) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is [3-[(4-bromo-3-methylphenoxy)methyl]-4-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[3-[(4-bromo-3-methylphenoxy)methyl]-4-methoxyphenyl]methanamine
PubChem CID83133090
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name[3-[(4-bromo-3-methylphenoxy)methyl]-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)cc1COc1ccc(Br)c(C)c1
InChIInChI=1S/C16H18BrNO2/c1-11-7-14(4-5-15(11)17)20-10-13-8-12(9-18)3-6-16(13)19-2/h3-8H,9-10,18H2,1-2H3
InChIKeyLGWRBWAFTPLCNX-UHFFFAOYSA-N
XLogP3.80
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(4-bromo-3-methylphenoxy)methyl]-4-fluorophenyl]methanamine
CID 83134024
1-bromo-4-[(3,4-dimethoxyphenyl)methoxy]-2-methylbenzene
CID 83134055
[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methanamine
CID 62018565
1-bromo-4-[(3-fluoro-4-methoxyphenyl)methoxy]-2-methylbenzene
CID 83133800
[5-[(4-chloro-3-methylphenoxy)methyl]-2-methoxyphenyl]methanamine
CID 65338262
1-chloro-4-[(5-ethyl-2-methoxyphenyl)methoxy]-2-methylbenzene
CID 57398314
[3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorophenyl]methanamine
CID 107114188
4-[(4-bromo-3-methylphenoxy)methyl]-2-methoxybenzenecarbothioamide
CID 106789213
[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methanamine
CID 62671085
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
[4-[(3,4-dimethylphenoxy)methyl]-2-methoxyphenyl]methanamine
CID 106786175
2-[4-[(5-ethyl-2-methoxyphenyl)methoxy]phenyl]ethanamine
CID 82353294

Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromo-3-methylphenoxy)methyl]-4-methoxyphenyl]methanamine?
The IUPAC name of [3-[(4-bromo-3-methylphenoxy)methyl]-4-methoxyphenyl]methanamine (CID 83133090) is [3-[(4-bromo-3-methylphenoxy)methyl]-4-methoxyphenyl]methanamine.
What is the SMILES notation for [3-[(4-bromo-3-methylphenoxy)methyl]-4-methoxyphenyl]methanamine?
The canonical SMILES for [3-[(4-bromo-3-methylphenoxy)methyl]-4-methoxyphenyl]methanamine is COc1ccc(CN)cc1COc1ccc(Br)c(C)c1.
What is the InChIKey of [3-[(4-bromo-3-methylphenoxy)methyl]-4-methoxyphenyl]methanamine?
The InChIKey is LGWRBWAFTPLCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-11-7-14(4-5-15(11)17)20-10-13-8-12(9-18)3-6-16(13)19-2/h3-8H,9-10,18H2,1-2H3.
What are the key properties of [3-[(4-bromo-3-methylphenoxy)methyl]-4-methoxyphenyl]methanamine?
[3-[(4-bromo-3-methylphenoxy)methyl]-4-methoxyphenyl]methanamine has a molecular weight of 336.23 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromo-3-methylphenoxy)methyl]-4-methoxyphenyl]methanamine is sourced from PubChem (CID 83133090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).