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

C15H14BrNO3 — CID 82832102

IUPAC(2-bromophenyl)methyl 4-amino-2-methoxybenzoate
SMILESCOc1cc(N)ccc1C(=O)OCc1ccccc1Br
InChIInChI=1S/C15H14BrNO3/c1-19-14-8-11(17)6-7-12(14)15(18)20-9-10-4-2-3-5-13(10)16/h2-8H,9,17H2,1H3
InChIKeyYKPFQNHDSWCCMQ-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.40
Rot. Bonds4

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

(2-bromophenyl)methyl 4-amino-2-methoxybenzoate (PubChem CID 82832102) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is (2-bromophenyl)methyl 4-amino-2-methoxybenzoate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 4-amino-2-methoxybenzoate
PubChem CID82832102
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name(2-bromophenyl)methyl 4-amino-2-methoxybenzoate
SMILESCOc1cc(N)ccc1C(=O)OCc1ccccc1Br
InChIInChI=1S/C15H14BrNO3/c1-19-14-8-11(17)6-7-12(14)15(18)20-9-10-4-2-3-5-13(10)16/h2-8H,9,17H2,1H3
InChIKeyYKPFQNHDSWCCMQ-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

(5-bromo-2-fluorophenyl)methyl 4-amino-2-methoxybenzoate
CID 104784155
(3-bromothiophen-2-yl)methyl 4-amino-2-methoxybenzoate
CID 104784067
(4-fluorophenyl)methyl 4-amino-2-methoxybenzoate
CID 104783988
naphthalen-1-ylmethyl 2,4-dimethoxybenzoate
CID 2504618
(2-bromo-5-methoxyphenyl)methyl 2-aminobenzoate
CID 65326650
(2-bromophenyl)methyl 2-(2-amino-2-oxoethoxy)benzoate
CID 55444267
(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125094
(2-bromophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666657
4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822264
(2-methoxy-5-methylphenyl)methyl 2-aminobenzoate
CID 60730510
4-amino-2-[(2-methoxyphenyl)methoxy]benzoic acid
CID 106954690
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 4-amino-2-methoxybenzoate?
The IUPAC name of (2-bromophenyl)methyl 4-amino-2-methoxybenzoate (CID 82832102) is (2-bromophenyl)methyl 4-amino-2-methoxybenzoate.
What is the SMILES notation for (2-bromophenyl)methyl 4-amino-2-methoxybenzoate?
The canonical SMILES for (2-bromophenyl)methyl 4-amino-2-methoxybenzoate is COc1cc(N)ccc1C(=O)OCc1ccccc1Br.
What is the InChIKey of (2-bromophenyl)methyl 4-amino-2-methoxybenzoate?
The InChIKey is YKPFQNHDSWCCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-19-14-8-11(17)6-7-12(14)15(18)20-9-10-4-2-3-5-13(10)16/h2-8H,9,17H2,1H3.
What are the key properties of (2-bromophenyl)methyl 4-amino-2-methoxybenzoate?
(2-bromophenyl)methyl 4-amino-2-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 (2-bromophenyl)methyl 4-amino-2-methoxybenzoate is sourced from PubChem (CID 82832102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).