2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

C14H19N3O3 — CID 61068957

IUPAC2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(NCc1ccccc1[N+](=O)[O-])C(=O)N1CCCC1
InChIInChI=1S/C14H19N3O3/c1-11(14(18)16-8-4-5-9-16)15-10-12-6-2-3-7-13(12)17(19)20/h2-3,6-7,11,15H,4-5,8-10H2,1H3
InChIKeyYAVGFLOJJUSDLP-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.70
Rot. Bonds5

About 2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 61068957) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID61068957
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(NCc1ccccc1[N+](=O)[O-])C(=O)N1CCCC1
InChIInChI=1S/C14H19N3O3/c1-11(14(18)16-8-4-5-9-16)15-10-12-6-2-3-7-13(12)17(19)20/h2-3,6-7,11,15H,4-5,8-10H2,1H3
InChIKeyYAVGFLOJJUSDLP-UHFFFAOYSA-N
XLogP1.70
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
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-[(2-ethylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 62392311
N,N-diethyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 43739340
2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 60875208
N-carbamoyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 61068799
2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615287
2-[(2,3-difluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115618240
2-[(3-chloro-2-fluorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115664155
2-[(2-nitrophenyl)methylamino]-N-pentylpropanamide
CID 61068301
1-pyrrolidin-1-yl-2-[(2,3,4-trihydroxyphenyl)methylamino]propan-1-one
CID 107731003
1-pyrrolidin-1-yl-2-(quinolin-4-ylmethylamino)propan-1-one
CID 115619137
2-fluoro-3-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]benzonitrile
CID 107114790
4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid
CID 3271868

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 61068957) is 2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is CC(NCc1ccccc1[N+](=O)[O-])C(=O)N1CCCC1.
What is the InChIKey of 2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is YAVGFLOJJUSDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-11(14(18)16-8-4-5-9-16)15-10-12-6-2-3-7-13(12)17(19)20/h2-3,6-7,11,15H,4-5,8-10H2,1H3.
What are the key properties of 2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 277.32 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 61068957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).