ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate

C13H17BrN2O4 — CID 114381346

IUPACethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O4/c1-2-20-13(17)4-3-7-15-9-10-5-6-11(14)8-12(10)16(18)19/h5-6,8,15H,2-4,7,9H2,1H3
InChIKeySIRSFTICXWDEDT-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.79
Rot. Bonds8

About ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate

ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate (PubChem CID 114381346) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate
PubChem CID114381346
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Nameethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O4/c1-2-20-13(17)4-3-7-15-9-10-5-6-11(14)8-12(10)16(18)19/h5-6,8,15H,2-4,7,9H2,1H3
InChIKeySIRSFTICXWDEDT-UHFFFAOYSA-N
XLogP2.79
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
CID 114385628
N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 114381520
3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide
CID 114381505
ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
CID 60677428
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate
CID 3985302
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
2-[2-[(4-bromo-2-nitrophenyl)methylamino]ethoxy]ethanol
CID 114381269
2-(4-bromo-2-nitrophenyl)acetohydrazide
CID 57010527
N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 114381510
2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335284
ethyl 4-[2-(4-bromophenyl)sulfonylethylamino]butanoate
CID 60661355
N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
CID 114380929

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate (CID 114381346) is ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate is CCOC(=O)CCCNCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate?
The InChIKey is SIRSFTICXWDEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-2-20-13(17)4-3-7-15-9-10-5-6-11(14)8-12(10)16(18)19/h5-6,8,15H,2-4,7,9H2,1H3.
What are the key properties of ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate?
ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate has a molecular weight of 345.19 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate is sourced from PubChem (CID 114381346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).