3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline

C17H20BrNO2 — CID 63333064

IUPAC3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline
SMILESCCOc1cc(CNc2ccc(C)c(Br)c2)ccc1OC
InChIInChI=1S/C17H20BrNO2/c1-4-21-17-9-13(6-8-16(17)20-3)11-19-14-7-5-12(2)15(18)10-14/h5-10,19H,4,11H2,1-3H3
InChIKeyDLMYXAQJNCWFLF-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.78
Rot. Bonds6

About 3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline

3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline (PubChem CID 63333064) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline
PubChem CID63333064
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline
SMILESCCOc1cc(CNc2ccc(C)c(Br)c2)ccc1OC
InChIInChI=1S/C17H20BrNO2/c1-4-21-17-9-13(6-8-16(17)20-3)11-19-14-7-5-12(2)15(18)10-14/h5-10,19H,4,11H2,1-3H3
InChIKeyDLMYXAQJNCWFLF-UHFFFAOYSA-N
XLogP4.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromo-4-methylanilino)methyl]-2-methoxyphenol
CID 63333437
N-[(3-bromophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 43729850
N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline
CID 107621235
1-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 39423555
3-bromo-N-[(3-chloro-4-methylphenyl)methyl]-4-methoxyaniline
CID 106816897
3-ethoxy-4-methoxy-N-[(3-methylphenyl)methyl]aniline
CID 43729859
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylaniline
CID 28609770
N-[(3-ethoxy-4-methoxyphenyl)methyl]thiophen-3-amine
CID 66352513
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-3,4-dimethylaniline
CID 126121742
N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline
CID 43717333
N-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-3,4-dimethylaniline
CID 39455864
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylaniline
CID 900370

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline?
The IUPAC name of 3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline (CID 63333064) is 3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline.
What is the SMILES notation for 3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline?
The canonical SMILES for 3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline is CCOc1cc(CNc2ccc(C)c(Br)c2)ccc1OC.
What is the InChIKey of 3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline?
The InChIKey is DLMYXAQJNCWFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-4-21-17-9-13(6-8-16(17)20-3)11-19-14-7-5-12(2)15(18)10-14/h5-10,19H,4,11H2,1-3H3.
What are the key properties of 3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline?
3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline has a molecular weight of 350.26 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylaniline is sourced from PubChem (CID 63333064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).