methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate

C15H14BrNO3 — CID 82824196

IUPACmethyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate
SMILESCOC(=O)c1cc(N)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO3/c1-19-15(18)13-8-12(17)6-7-14(13)20-9-10-2-4-11(16)5-3-10/h2-8H,9,17H2,1H3
InChIKeyBQNUBCDCZDDEDO-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.40
Rot. Bonds4

About methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate

methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate (PubChem CID 82824196) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate
PubChem CID82824196
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Namemethyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate
SMILESCOC(=O)c1cc(N)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO3/c1-19-15(18)13-8-12(17)6-7-14(13)20-9-10-2-4-11(16)5-3-10/h2-8H,9,17H2,1H3
InChIKeyBQNUBCDCZDDEDO-UHFFFAOYSA-N
XLogP3.40
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.40
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 5-amino-2-[(4-chlorophenyl)methoxy]benzoate
CID 65126151
methyl 5-amino-2-[(3-bromophenyl)methoxy]benzoate
CID 82831709
methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate
CID 106955007
methyl 5-amino-2-(2-methylpropoxy)benzoate
CID 61307222
methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate
CID 63217059
methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate
CID 89468662
methyl 4-amino-2-(pyridin-4-ylmethoxy)benzoate
CID 106955044
methyl 4-[(4-amino-2-fluorophenoxy)methyl]benzoate
CID 43259245
methyl 5-amino-2-heptoxybenzoate
CID 61306699
5-amino-N-[(4-bromophenyl)methyl]-2-methoxybenzamide
CID 61090611
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate?
The IUPAC name of methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate (CID 82824196) is methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate.
What is the SMILES notation for methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate?
The canonical SMILES for methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate is COC(=O)c1cc(N)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate?
The InChIKey is BQNUBCDCZDDEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-19-15(18)13-8-12(17)6-7-14(13)20-9-10-2-4-11(16)5-3-10/h2-8H,9,17H2,1H3.
What are the key properties of methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate?
methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate has a molecular weight of 336.19 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate is sourced from PubChem (CID 82824196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).