[3-(3-bromo-2,4-dimethoxyphenyl)-4-methylphenyl]methanamine

C16H18BrNO2 — CID 103523742

IUPAC[3-(3-bromo-2,4-dimethoxyphenyl)-4-methylphenyl]methanamine
SMILESCOc1ccc(-c2cc(CN)ccc2C)c(OC)c1Br
InChIInChI=1S/C16H18BrNO2/c1-10-4-5-11(9-18)8-13(10)12-6-7-14(19-2)15(17)16(12)20-3/h4-8H,9,18H2,1-3H3
InChIKeyQKGAUDPUDWZURP-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.90
Rot. Bonds4

About [3-(3-bromo-2,4-dimethoxyphenyl)-4-methylphenyl]methanamine

[3-(3-bromo-2,4-dimethoxyphenyl)-4-methylphenyl]methanamine (PubChem CID 103523742) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is [3-(3-bromo-2,4-dimethoxyphenyl)-4-methylphenyl]methanamine.

Molecular Properties

Compound Name[3-(3-bromo-2,4-dimethoxyphenyl)-4-methylphenyl]methanamine
PubChem CID103523742
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name[3-(3-bromo-2,4-dimethoxyphenyl)-4-methylphenyl]methanamine
SMILESCOc1ccc(-c2cc(CN)ccc2C)c(OC)c1Br
InChIInChI=1S/C16H18BrNO2/c1-10-4-5-11(9-18)8-13(10)12-6-7-14(19-2)15(17)16(12)20-3/h4-8H,9,18H2,1-3H3
InChIKeyQKGAUDPUDWZURP-UHFFFAOYSA-N
XLogP3.90
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(3-bromo-2,4-dimethoxyphenyl)-4-methylphenyl]methanamine?
The IUPAC name of [3-(3-bromo-2,4-dimethoxyphenyl)-4-methylphenyl]methanamine (CID 103523742) is [3-(3-bromo-2,4-dimethoxyphenyl)-4-methylphenyl]methanamine.
What is the SMILES notation for [3-(3-bromo-2,4-dimethoxyphenyl)-4-methylphenyl]methanamine?
The canonical SMILES for [3-(3-bromo-2,4-dimethoxyphenyl)-4-methylphenyl]methanamine is COc1ccc(-c2cc(CN)ccc2C)c(OC)c1Br.
What is the InChIKey of [3-(3-bromo-2,4-dimethoxyphenyl)-4-methylphenyl]methanamine?
The InChIKey is QKGAUDPUDWZURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-10-4-5-11(9-18)8-13(10)12-6-7-14(19-2)15(17)16(12)20-3/h4-8H,9,18H2,1-3H3.
What are the key properties of [3-(3-bromo-2,4-dimethoxyphenyl)-4-methylphenyl]methanamine?
[3-(3-bromo-2,4-dimethoxyphenyl)-4-methylphenyl]methanamine has a molecular weight of 336.23 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromo-2,4-dimethoxyphenyl)-4-methylphenyl]methanamine is sourced from PubChem (CID 103523742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).