N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide

C11H14ClN3O3 — CID 78998670

IUPACN-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClN3O3/c1-8(16)14-5-4-13-7-9-6-10(12)2-3-11(9)15(17)18/h2-3,6,13H,4-5,7H2,1H3,(H,14,16)
InChIKeyQFIXKBZBMCURSO-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.47
Rot. Bonds6

About N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide

N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide (PubChem CID 78998670) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
PubChem CID78998670
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC NameN-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
SMILESCC(=O)NCCNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClN3O3/c1-8(16)14-5-4-13-7-9-6-10(12)2-3-11(9)15(17)18/h2-3,6,13H,4-5,7H2,1H3,(H,14,16)
InChIKeyQFIXKBZBMCURSO-UHFFFAOYSA-N
XLogP1.47
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.47
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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Related Compounds

N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 78999059
N-[2-[(2,4-dichlorophenyl)methylamino]ethyl]acetamide
CID 28684550
N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide
CID 115642689
N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527984
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 115642667
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 79555356
2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 78998709
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine
CID 142706103
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
N-[(5-chloro-2-nitrophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78999083

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide (CID 78998670) is N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide is CC(=O)NCCNCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide?
The InChIKey is QFIXKBZBMCURSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-8(16)14-5-4-13-7-9-6-10(12)2-3-11(9)15(17)18/h2-3,6,13H,4-5,7H2,1H3,(H,14,16).
What are the key properties of N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide?
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide has a molecular weight of 271.70 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide is sourced from PubChem (CID 78998670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).