[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate

C17H16BrNO3 — CID 55319343

IUPAC[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate
SMILESCN(Cc1ccccc1Br)C(=O)COC(=O)c1ccccc1
InChIInChI=1S/C17H16BrNO3/c1-19(11-14-9-5-6-10-15(14)18)16(20)12-22-17(21)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyJVJZEJPOOROTJT-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.26
Rot. Bonds5

About [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate

[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate (PubChem CID 55319343) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate
PubChem CID55319343
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate
SMILESCN(Cc1ccccc1Br)C(=O)COC(=O)c1ccccc1
InChIInChI=1S/C17H16BrNO3/c1-19(11-14-9-5-6-10-15(14)18)16(20)12-22-17(21)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
InChIKeyJVJZEJPOOROTJT-UHFFFAOYSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-bromothiophene-2-carboxylate
CID 55307176
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 16525603
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 18776539
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-propyl-1H-pyrazole-3-carboxylate
CID 55546783
2-O-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508594
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 30473419
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 55536995
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346520
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845273

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate?
The IUPAC name of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate (CID 55319343) is [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate is CN(Cc1ccccc1Br)C(=O)COC(=O)c1ccccc1.
What is the InChIKey of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate?
The InChIKey is JVJZEJPOOROTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-19(11-14-9-5-6-10-15(14)18)16(20)12-22-17(21)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3.
What are the key properties of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate?
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate has a molecular weight of 362.22 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate is sourced from PubChem (CID 55319343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).