N-[2-[(2-bromo-4-nitrophenyl)methylamino]ethyl]acetamide

C11H14BrN3O3 — CID 60791382

IUPACN-[2-[(2-bromo-4-nitrophenyl)methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H14BrN3O3/c1-8(16)14-5-4-13-7-9-2-3-10(15(17)18)6-11(9)12/h2-3,6,13H,4-5,7H2,1H3,(H,14,16)
InChIKeyDZEMVMNIUSQAPP-UHFFFAOYSA-N
MW316.16 g/mol
LogP1.58
Rot. Bonds6

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

N-[2-[(2-bromo-4-nitrophenyl)methylamino]ethyl]acetamide (PubChem CID 60791382) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is N-[2-[(2-bromo-4-nitrophenyl)methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2-bromo-4-nitrophenyl)methylamino]ethyl]acetamide
PubChem CID60791382
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC NameN-[2-[(2-bromo-4-nitrophenyl)methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H14BrN3O3/c1-8(16)14-5-4-13-7-9-2-3-10(15(17)18)6-11(9)12/h2-3,6,13H,4-5,7H2,1H3,(H,14,16)
InChIKeyDZEMVMNIUSQAPP-UHFFFAOYSA-N
XLogP1.58
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-bromo-4-nitrophenyl)methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[(2-bromo-4-nitrophenyl)methylamino]ethyl]acetamide (CID 60791382) is N-[2-[(2-bromo-4-nitrophenyl)methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(2-bromo-4-nitrophenyl)methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[(2-bromo-4-nitrophenyl)methylamino]ethyl]acetamide is CC(=O)NCCNCc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-[2-[(2-bromo-4-nitrophenyl)methylamino]ethyl]acetamide?
The InChIKey is DZEMVMNIUSQAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-8(16)14-5-4-13-7-9-2-3-10(15(17)18)6-11(9)12/h2-3,6,13H,4-5,7H2,1H3,(H,14,16).
What are the key properties of N-[2-[(2-bromo-4-nitrophenyl)methylamino]ethyl]acetamide?
N-[2-[(2-bromo-4-nitrophenyl)methylamino]ethyl]acetamide has a molecular weight of 316.16 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-bromo-4-nitrophenyl)methylamino]ethyl]acetamide is sourced from PubChem (CID 60791382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).