ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate

C16H17BrN2O2 — CID 115934255

IUPACethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCc1cccc(Br)c1
InChIInChI=1S/C16H17BrN2O2/c1-2-21-16(20)13-7-4-8-14(18)15(13)19-10-11-5-3-6-12(17)9-11/h3-9,19H,2,10,18H2,1H3
InChIKeyCPUVDOQXHLKZRL-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.82
Rot. Bonds5

About ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate

ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate (PubChem CID 115934255) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate
PubChem CID115934255
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Nameethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCc1cccc(Br)c1
InChIInChI=1S/C16H17BrN2O2/c1-2-21-16(20)13-7-4-8-14(18)15(13)19-10-11-5-3-6-12(17)9-11/h3-9,19H,2,10,18H2,1H3
InChIKeyCPUVDOQXHLKZRL-UHFFFAOYSA-N
XLogP3.82
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate
CID 115934090
ethyl 3-amino-2-[(4-chlorophenyl)methylamino]benzoate
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ethyl 3-amino-2-(5-bromo-2-methylanilino)benzoate
CID 115934212
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
ethyl 3-amino-2-(2,6-dibromoanilino)benzoate
CID 107602732
ethyl 3-amino-2-(pyridin-2-ylmethylamino)benzoate
CID 115934021
ethyl 3-amino-2-[(3-methyl-2-pyridinyl)methylamino]benzoate
CID 115935005
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
CID 112578138
ethyl 3-amino-2-(octylamino)benzoate
CID 115935432
ethyl 3-amino-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 115934703
ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
CID 112578067
ethyl 3-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 115934791

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate?
The IUPAC name of ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate (CID 115934255) is ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate is CCOC(=O)c1cccc(N)c1NCc1cccc(Br)c1.
What is the InChIKey of ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate?
The InChIKey is CPUVDOQXHLKZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-2-21-16(20)13-7-4-8-14(18)15(13)19-10-11-5-3-6-12(17)9-11/h3-9,19H,2,10,18H2,1H3.
What are the key properties of ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate?
ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate has a molecular weight of 349.23 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[(3-bromophenyl)methylamino]benzoate is sourced from PubChem (CID 115934255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).