5-bromo-2-(methoxymethoxy)-3-methylaniline

C9H12BrNO2 — CID 79844363

IUPAC5-bromo-2-(methoxymethoxy)-3-methylaniline
SMILESCOCOc1c(C)cc(Br)cc1N
InChIInChI=1S/C9H12BrNO2/c1-6-3-7(10)4-8(11)9(6)13-5-12-2/h3-4H,5,11H2,1-2H3
InChIKeyGTVIWXOSJREHHL-UHFFFAOYSA-N
MW246.10 g/mol
LogP2.32
Rot. Bonds3

About 5-bromo-2-(methoxymethoxy)-3-methylaniline

5-bromo-2-(methoxymethoxy)-3-methylaniline (PubChem CID 79844363) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 5-bromo-2-(methoxymethoxy)-3-methylaniline.

Molecular Properties

Compound Name5-bromo-2-(methoxymethoxy)-3-methylaniline
PubChem CID79844363
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name5-bromo-2-(methoxymethoxy)-3-methylaniline
SMILESCOCOc1c(C)cc(Br)cc1N
InChIInChI=1S/C9H12BrNO2/c1-6-3-7(10)4-8(11)9(6)13-5-12-2/h3-4H,5,11H2,1-2H3
InChIKeyGTVIWXOSJREHHL-UHFFFAOYSA-N
XLogP2.32
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[(E)-but-2-enoxy]-3-methylaniline
CID 107898644
5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)aniline
CID 79843008
5-bromo-3-methyl-2-(2-propoxyethoxy)aniline
CID 54853076
5-bromo-2-(3-ethoxypropoxy)-3-methylaniline
CID 79844337
5-bromo-2-[(E)-3-chloroprop-2-enoxy]-3-methylaniline
CID 107899511
5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-methylaniline
CID 79843438
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79844736
5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline
CID 115513015
2-(2-amino-4-bromo-6-methylphenoxy)-N-ethyl-N-methylacetamide
CID 79843874
5-bromo-3-methyl-2-(3-phenoxypropoxy)aniline
CID 79842117
3-(2-amino-4-bromo-6-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79844343
5-bromo-3-methyl-2-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721721

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(methoxymethoxy)-3-methylaniline?
The IUPAC name of 5-bromo-2-(methoxymethoxy)-3-methylaniline (CID 79844363) is 5-bromo-2-(methoxymethoxy)-3-methylaniline.
What is the SMILES notation for 5-bromo-2-(methoxymethoxy)-3-methylaniline?
The canonical SMILES for 5-bromo-2-(methoxymethoxy)-3-methylaniline is COCOc1c(C)cc(Br)cc1N.
What is the InChIKey of 5-bromo-2-(methoxymethoxy)-3-methylaniline?
The InChIKey is GTVIWXOSJREHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-6-3-7(10)4-8(11)9(6)13-5-12-2/h3-4H,5,11H2,1-2H3.
What are the key properties of 5-bromo-2-(methoxymethoxy)-3-methylaniline?
5-bromo-2-(methoxymethoxy)-3-methylaniline has a molecular weight of 246.10 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(methoxymethoxy)-3-methylaniline is sourced from PubChem (CID 79844363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).