2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide

C12H16ClN3O3 — CID 78998709

IUPAC2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O3/c1-8(2)15-12(17)7-14-6-9-5-10(13)3-4-11(9)16(18)19/h3-5,8,14H,6-7H2,1-2H3,(H,15,17)
InChIKeyQMDQWRJXKTVVMF-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.86
Rot. Bonds6

About 2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide

2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide (PubChem CID 78998709) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
PubChem CID78998709
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O3/c1-8(2)15-12(17)7-14-6-9-5-10(13)3-4-11(9)16(18)19/h3-5,8,14H,6-7H2,1-2H3,(H,15,17)
InChIKeyQMDQWRJXKTVVMF-UHFFFAOYSA-N
XLogP1.86
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(4-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 62100924
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol
CID 111448882
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
CID 78998670
N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide
CID 115642689
6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 79555356
2-[(2-chloro-6-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 63745631
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527984
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735815
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide (CID 78998709) is 2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide is CC(C)NC(=O)CNCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide?
The InChIKey is QMDQWRJXKTVVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-8(2)15-12(17)7-14-6-9-5-10(13)3-4-11(9)16(18)19/h3-5,8,14H,6-7H2,1-2H3,(H,15,17).
What are the key properties of 2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide?
2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide has a molecular weight of 285.73 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 78998709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).