3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline

C15H16BrNO2 — CID 104706661

IUPAC3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline
SMILESCOc1ccc(OCc2cccc(N)c2C)c(Br)c1
InChIInChI=1S/C15H16BrNO2/c1-10-11(4-3-5-14(10)17)9-19-15-7-6-12(18-2)8-13(15)16/h3-8H,9,17H2,1-2H3
InChIKeyLSBNAGZBZAZVFN-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.93
Rot. Bonds4

About 3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline

3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline (PubChem CID 104706661) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline
PubChem CID104706661
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline
SMILESCOc1ccc(OCc2cccc(N)c2C)c(Br)c1
InChIInChI=1S/C15H16BrNO2/c1-10-11(4-3-5-14(10)17)9-19-15-7-6-12(18-2)8-13(15)16/h3-8H,9,17H2,1-2H3
InChIKeyLSBNAGZBZAZVFN-UHFFFAOYSA-N
XLogP3.93
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline
CID 107656068
2-[2-(2-bromo-4-methoxyphenoxy)ethyl]aniline
CID 104706778
[3-[(2-bromo-4-methoxyphenoxy)methyl]-2-pyridinyl]methanamine
CID 104706871
2-bromo-1-[(2,5-dimethylphenyl)methoxy]-4-methoxybenzene
CID 104707496
3-[(2-chloro-5-methylphenoxy)methyl]-2-methylaniline
CID 43509419
[6-[(2-bromo-4-methoxyphenoxy)methyl]-2-pyridinyl]methanamine
CID 106908648
3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline
CID 79143942
methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate
CID 104825390
2-[(2,4-dibromophenoxy)methyl]aniline
CID 62055358
3-[(2-ethylphenoxy)methyl]-2-methylaniline
CID 43509418
3-(methoxymethyl)-2-methylaniline
CID 14801184
2-[(2,3-dichlorophenyl)methoxy]-4-methoxyaniline
CID 107305490

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline?
The IUPAC name of 3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline (CID 104706661) is 3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline.
What is the SMILES notation for 3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline?
The canonical SMILES for 3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline is COc1ccc(OCc2cccc(N)c2C)c(Br)c1.
What is the InChIKey of 3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline?
The InChIKey is LSBNAGZBZAZVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-10-11(4-3-5-14(10)17)9-19-15-7-6-12(18-2)8-13(15)16/h3-8H,9,17H2,1-2H3.
What are the key properties of 3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline?
3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline has a molecular weight of 322.20 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline is sourced from PubChem (CID 104706661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).