(5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate

C15H13BrClNO3 — CID 63450456

IUPAC(5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate
SMILESCOc1ccc(Br)cc1COC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C15H13BrClNO3/c1-20-14-5-2-10(16)6-9(14)8-21-15(19)12-7-11(17)3-4-13(12)18/h2-7H,8,18H2,1H3
InChIKeyROBPKCGNPDLSCM-UHFFFAOYSA-N
MW370.63 g/mol
LogP4.05
Rot. Bonds4

About (5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate

(5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate (PubChem CID 63450456) has the molecular formula C15H13BrClNO3 and a molecular weight of 370.63 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate
PubChem CID63450456
Molecular FormulaC15H13BrClNO3
Molecular Weight370.63 g/mol
Exact Mass368.98
IUPAC Name(5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate
SMILESCOc1ccc(Br)cc1COC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C15H13BrClNO3/c1-20-14-5-2-10(16)6-9(14)8-21-15(19)12-7-11(17)3-4-13(12)18/h2-7H,8,18H2,1H3
InChIKeyROBPKCGNPDLSCM-UHFFFAOYSA-N
XLogP4.05
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.63
LogP ≤ 54.05
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

(2-methoxy-5-methylphenyl)methyl 2-amino-5-chlorobenzoate
CID 63450676
(5-bromo-2-fluorophenyl)methyl 4-amino-2-methoxybenzoate
CID 104784155
(5-bromo-2-methoxyphenyl)methyl 3,4,5-trimethoxybenzoate
CID 9201420
(5-acetyl-2-methoxyphenyl)methyl 5-chloro-2-hydroxybenzoate
CID 2602816
(2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate
CID 102619590
2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline
CID 81174751
2-O-[(5-bromo-2-methoxyphenyl)methyl] 1-O-heptyl benzene-1,2-dicarboxylate
CID 91720806
(5-bromo-2-methoxyphenyl)methyl 2,2,2-trifluoroacetate
CID 91742074
(3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate
CID 60644529
1-(2-amino-4-bromophenyl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116591939
(2-methoxy-5-methylphenyl)methyl 2-aminobenzoate
CID 60730510
(5-bromo-2-methoxyphenyl)methyl 4-cyanobenzoate
CID 9201843

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate?
The IUPAC name of (5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate (CID 63450456) is (5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate?
The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate is COc1ccc(Br)cc1COC(=O)c1cc(Cl)ccc1N.
What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate?
The InChIKey is ROBPKCGNPDLSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO3/c1-20-14-5-2-10(16)6-9(14)8-21-15(19)12-7-11(17)3-4-13(12)18/h2-7H,8,18H2,1H3.
What are the key properties of (5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate?
(5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate has a molecular weight of 370.63 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate is sourced from PubChem (CID 63450456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).