ethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate

C18H19BrN2O4 — CID 113330853

IUPACethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C18H19BrN2O4/c1-2-25-18(22)13-20(11-14-6-4-3-5-7-14)12-15-8-9-16(21(23)24)10-17(15)19/h3-10H,2,11-13H2,1H3
InChIKeyZJEULEFFKGCSJC-UHFFFAOYSA-N
MW407.26 g/mol
LogP3.92
Rot. Bonds8

About ethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate

ethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate (PubChem CID 113330853) has the molecular formula C18H19BrN2O4 and a molecular weight of 407.26 g/mol. Its IUPAC name is ethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate
PubChem CID113330853
Molecular FormulaC18H19BrN2O4
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC Nameethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C18H19BrN2O4/c1-2-25-18(22)13-20(11-14-6-4-3-5-7-14)12-15-8-9-16(21(23)24)10-17(15)19/h3-10H,2,11-13H2,1H3
InChIKeyZJEULEFFKGCSJC-UHFFFAOYSA-N
XLogP3.92
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate
CID 62025827
ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate
CID 115539172
ethyl 2-bromo-3-(2-bromo-4-nitrophenyl)propanoate
CID 83197630
ethyl 2-[benzyl(cyanomethyl)amino]acetate
CID 78977806
ethyl 2-[benzyl(2-fluoroethyl)amino]acetate
CID 80602116
3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663
1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 79389845
ethyl 2-[benzyl-[2-[ethyl(methyl)amino]-2-oxoethyl]amino]acetate
CID 78978637
ethyl 2-[benzyl(furan-3-ylmethyl)amino]acetate
CID 5151384
[4-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]-diphenylsulfanium
CID 160930446
ethyl 2-[2-bromo-4-(4-nitrophenoxy)phenyl]acetate
CID 70985146

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate (CID 113330853) is ethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of ethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate?
The InChIKey is ZJEULEFFKGCSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4/c1-2-25-18(22)13-20(11-14-6-4-3-5-7-14)12-15-8-9-16(21(23)24)10-17(15)19/h3-10H,2,11-13H2,1H3.
What are the key properties of ethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate?
ethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate has a molecular weight of 407.26 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate is sourced from PubChem (CID 113330853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).