(3-bromophenyl)methyl 2-amino-4-methoxybenzoate

C15H14BrNO3 — CID 115281028

IUPAC(3-bromophenyl)methyl 2-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cccc(Br)c2)c(N)c1
InChIInChI=1S/C15H14BrNO3/c1-19-12-5-6-13(14(17)8-12)15(18)20-9-10-3-2-4-11(16)7-10/h2-8H,9,17H2,1H3
InChIKeyGJLZRYQNNAHUEZ-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.40
Rot. Bonds4

About (3-bromophenyl)methyl 2-amino-4-methoxybenzoate

(3-bromophenyl)methyl 2-amino-4-methoxybenzoate (PubChem CID 115281028) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is (3-bromophenyl)methyl 2-amino-4-methoxybenzoate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 2-amino-4-methoxybenzoate
PubChem CID115281028
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name(3-bromophenyl)methyl 2-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cccc(Br)c2)c(N)c1
InChIInChI=1S/C15H14BrNO3/c1-19-12-5-6-13(14(17)8-12)15(18)20-9-10-3-2-4-11(16)7-10/h2-8H,9,17H2,1H3
InChIKeyGJLZRYQNNAHUEZ-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

(3-methoxyphenyl)methyl 2-amino-3-bromobenzoate
CID 61235590
(3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate
CID 82823318
2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720489
(3-bromophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786444
(2-bromo-5-methoxyphenyl)methyl 2-aminobenzoate
CID 65326650
2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 82826744
(3-bromophenyl)methyl 2-sulfanylbenzoate
CID 107018986
N-(2-amino-5-methoxyphenyl)-2-(3-bromophenyl)acetamide
CID 63257871
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
(3-methoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate
CID 78789323
ethyl 4-amino-2-[(3-bromophenyl)methoxy]benzoate
CID 106955208
(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 2-amino-4-methoxybenzoate?
The IUPAC name of (3-bromophenyl)methyl 2-amino-4-methoxybenzoate (CID 115281028) is (3-bromophenyl)methyl 2-amino-4-methoxybenzoate.
What is the SMILES notation for (3-bromophenyl)methyl 2-amino-4-methoxybenzoate?
The canonical SMILES for (3-bromophenyl)methyl 2-amino-4-methoxybenzoate is COc1ccc(C(=O)OCc2cccc(Br)c2)c(N)c1.
What is the InChIKey of (3-bromophenyl)methyl 2-amino-4-methoxybenzoate?
The InChIKey is GJLZRYQNNAHUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-19-12-5-6-13(14(17)8-12)15(18)20-9-10-3-2-4-11(16)7-10/h2-8H,9,17H2,1H3.
What are the key properties of (3-bromophenyl)methyl 2-amino-4-methoxybenzoate?
(3-bromophenyl)methyl 2-amino-4-methoxybenzoate 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 (3-bromophenyl)methyl 2-amino-4-methoxybenzoate is sourced from PubChem (CID 115281028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).