3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline

C16H18BrNO2 — CID 61166179

IUPAC3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline
SMILESCOCc1c(Br)cccc1NCc1cccc(OC)c1
InChIInChI=1S/C16H18BrNO2/c1-19-11-14-15(17)7-4-8-16(14)18-10-12-5-3-6-13(9-12)20-2/h3-9,18H,10-11H2,1-2H3
InChIKeyATDWMSJAXHWLOY-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.22
Rot. Bonds6

About 3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline

3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline (PubChem CID 61166179) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline
PubChem CID61166179
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline
SMILESCOCc1c(Br)cccc1NCc1cccc(OC)c1
InChIInChI=1S/C16H18BrNO2/c1-19-11-14-15(17)7-4-8-16(14)18-10-12-5-3-6-13(9-12)20-2/h3-9,18H,10-11H2,1-2H3
InChIKeyATDWMSJAXHWLOY-UHFFFAOYSA-N
XLogP4.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-(methoxymethyl)-N-[(3-nitrophenyl)methyl]aniline
CID 61165980
3-bromo-N-[(4-ethylphenyl)methyl]-2-(methoxymethyl)aniline
CID 63452483
2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile
CID 114880674
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline
CID 81145860
3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-(methoxymethyl)aniline
CID 104796784
3-bromo-N-[(4-cyclopropylphenyl)methyl]-2-(methoxymethyl)aniline
CID 79969747
3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline
CID 61166782
3-bromo-2-(methoxymethyl)-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 63987060
3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 78943842
3-bromo-N-(furan-2-ylmethyl)-2-(methoxymethyl)aniline
CID 61167539
3-bromo-2-(methoxymethyl)-N-[(5-methylfuran-2-yl)methyl]aniline
CID 61167541
N-(1-benzofuran-2-ylmethyl)-3-bromo-2-(methoxymethyl)aniline
CID 61166186

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline?
The IUPAC name of 3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline (CID 61166179) is 3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline?
The canonical SMILES for 3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline is COCc1c(Br)cccc1NCc1cccc(OC)c1.
What is the InChIKey of 3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline?
The InChIKey is ATDWMSJAXHWLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-19-11-14-15(17)7-4-8-16(14)18-10-12-5-3-6-13(9-12)20-2/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline?
3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline has a molecular weight of 336.23 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 61166179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).