(3-methoxyphenyl)methyl 2-amino-3-bromobenzoate

C15H14BrNO3 — CID 61235590

IUPAC(3-methoxyphenyl)methyl 2-amino-3-bromobenzoate
SMILESCOc1cccc(COC(=O)c2cccc(Br)c2N)c1
InChIInChI=1S/C15H14BrNO3/c1-19-11-5-2-4-10(8-11)9-20-15(18)12-6-3-7-13(16)14(12)17/h2-8H,9,17H2,1H3
InChIKeyBSHJEBDFKNHSRE-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.40
Rot. Bonds4

About (3-methoxyphenyl)methyl 2-amino-3-bromobenzoate

(3-methoxyphenyl)methyl 2-amino-3-bromobenzoate (PubChem CID 61235590) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 2-amino-3-bromobenzoate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 2-amino-3-bromobenzoate
PubChem CID61235590
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name(3-methoxyphenyl)methyl 2-amino-3-bromobenzoate
SMILESCOc1cccc(COC(=O)c2cccc(Br)c2N)c1
InChIInChI=1S/C15H14BrNO3/c1-19-11-5-2-4-10(8-11)9-20-15(18)12-6-3-7-13(16)14(12)17/h2-8H,9,17H2,1H3
InChIKeyBSHJEBDFKNHSRE-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-fluorobenzoate
CID 57332820
(3-bromophenyl)methyl 2-amino-4-methoxybenzoate
CID 115281028
(3-methoxyphenyl)methyl 2,5-dimethylfuran-3-carboxylate
CID 78789323
3-bromo-2-[(3-methoxyphenyl)methoxy]benzoic acid
CID 61391310
(3-methoxyphenyl)methyl 2-methoxy-5-sulfamoylbenzoate
CID 16570421
(3-methoxyphenyl)methyl 2-fluoro-5-sulfanylbenzoate
CID 107018266
(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
CID 91698333
(3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate
CID 82823318
(3-methoxyphenyl)methyl 3-amino-4-methylbenzoate
CID 60730922
(3-methoxyphenyl)methyl 2,5-dichloropyridine-4-carboxylate
CID 114929160
(2-bromo-5-methoxyphenyl)methyl 2-aminobenzoate
CID 65326650
methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate
CID 115545001

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 2-amino-3-bromobenzoate?
The IUPAC name of (3-methoxyphenyl)methyl 2-amino-3-bromobenzoate (CID 61235590) is (3-methoxyphenyl)methyl 2-amino-3-bromobenzoate.
What is the SMILES notation for (3-methoxyphenyl)methyl 2-amino-3-bromobenzoate?
The canonical SMILES for (3-methoxyphenyl)methyl 2-amino-3-bromobenzoate is COc1cccc(COC(=O)c2cccc(Br)c2N)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 2-amino-3-bromobenzoate?
The InChIKey is BSHJEBDFKNHSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-19-11-5-2-4-10(8-11)9-20-15(18)12-6-3-7-13(16)14(12)17/h2-8H,9,17H2,1H3.
What are the key properties of (3-methoxyphenyl)methyl 2-amino-3-bromobenzoate?
(3-methoxyphenyl)methyl 2-amino-3-bromobenzoate 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-methoxyphenyl)methyl 2-amino-3-bromobenzoate is sourced from PubChem (CID 61235590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).