methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate

C16H16BrNO3 — CID 104825390

IUPACmethyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1COc1ccc(C)cc1Br
InChIInChI=1S/C16H16BrNO3/c1-10-6-7-14(12(17)8-10)21-9-11-4-3-5-13(18)15(11)16(19)20-2/h3-8H,9,18H2,1-2H3
InChIKeyCLUASKGLUNDXQT-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.71
Rot. Bonds4

About methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate

methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate (PubChem CID 104825390) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate
PubChem CID104825390
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Namemethyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1COc1ccc(C)cc1Br
InChIInChI=1S/C16H16BrNO3/c1-10-6-7-14(12(17)8-10)21-9-11-4-3-5-13(18)15(11)16(19)20-2/h3-8H,9,18H2,1-2H3
InChIKeyCLUASKGLUNDXQT-UHFFFAOYSA-N
XLogP3.71
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-6-[(2,4-dimethylphenoxy)methyl]benzoate
CID 104825290
methyl 2-[(2-bromo-4-methylphenoxy)methyl]benzoate
CID 82976395
methyl 2-[2-[(2-bromo-4-methylphenoxy)methyl]phenyl]acetate
CID 115460643
methyl 2-amino-6-[[2-(hydroxymethyl)phenoxy]methyl]benzoate
CID 104825496
methyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate
CID 104825528
methyl 2-amino-6-[(2-bromo-5-fluorophenyl)methoxy]benzoate
CID 107341847
methyl 2-amino-6-[(2-methylphenyl)methoxy]benzoate
CID 107341726
methyl 2-amino-6-[(2,3-dichlorophenyl)methoxy]benzoate
CID 107341836
methyl 2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoate
CID 104825492
methyl 2-amino-6-[(3,5-difluorophenoxy)methyl]benzoate
CID 104825483
methyl 2-amino-6-[(3-chlorophenoxy)methyl]benzoate
CID 104825327
3-[(2-bromo-4-methoxyphenoxy)methyl]-2-methylaniline
CID 104706661

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate (CID 104825390) is methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate is COC(=O)c1c(N)cccc1COc1ccc(C)cc1Br.
What is the InChIKey of methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate?
The InChIKey is CLUASKGLUNDXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-10-6-7-14(12(17)8-10)21-9-11-4-3-5-13(18)15(11)16(19)20-2/h3-8H,9,18H2,1-2H3.
What are the key properties of methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate?
methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate has a molecular weight of 350.21 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[(2-bromo-4-methylphenoxy)methyl]benzoate is sourced from PubChem (CID 104825390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).