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

C16H17BrN2O2 — CID 115545042

IUPACethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2ccccc2Br)c1N
InChIInChI=1S/C16H17BrN2O2/c1-2-21-16(20)12-7-5-9-14(15(12)18)19-10-11-6-3-4-8-13(11)17/h3-9,19H,2,10,18H2,1H3
InChIKeySKNIYHTWMQJFFO-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.82
Rot. Bonds5

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

ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate (PubChem CID 115545042) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate
PubChem CID115545042
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Nameethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2ccccc2Br)c1N
InChIInChI=1S/C16H17BrN2O2/c1-2-21-16(20)12-7-5-9-14(15(12)18)19-10-11-6-3-4-8-13(11)17/h3-9,19H,2,10,18H2,1H3
InChIKeySKNIYHTWMQJFFO-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 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate
CID 115546612
ethyl 2-amino-3-[(4-bromothiophen-2-yl)methylamino]benzoate
CID 115546280
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 169089668
ethyl 2-amino-3-(1,3-thiazol-2-ylmethylamino)benzoate
CID 113332759
ethyl 2-amino-3-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 113332560
ethyl 2-amino-3-(pyridazin-3-ylmethylamino)benzoate
CID 106897550
ethyl 2-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoate
CID 115545348
ethyl 2-amino-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzoate
CID 115545666
2-[(2-bromophenyl)methylamino]benzoic acid
CID 43139537
ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 115544909
ethyl 2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
CID 51047332

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate?
The IUPAC name of ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate (CID 115545042) is ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate is CCOC(=O)c1cccc(NCc2ccccc2Br)c1N.
What is the InChIKey of ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate?
The InChIKey is SKNIYHTWMQJFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-2-21-16(20)12-7-5-9-14(15(12)18)19-10-11-6-3-4-8-13(11)17/h3-9,19H,2,10,18H2,1H3.
What are the key properties of ethyl 2-amino-3-[(2-bromophenyl)methylamino]benzoate?
ethyl 2-amino-3-[(2-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 2-amino-3-[(2-bromophenyl)methylamino]benzoate is sourced from PubChem (CID 115545042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).