2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

C14H19N3O3 — CID 60875208

IUPAC2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(NCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1
InChIInChI=1S/C14H19N3O3/c1-11(14(18)16-8-2-3-9-16)15-10-12-4-6-13(7-5-12)17(19)20/h4-7,11,15H,2-3,8-10H2,1H3
InChIKeyPJEXFLSTTMBRLU-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.70
Rot. Bonds5

About 2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 60875208) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID60875208
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(NCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1
InChIInChI=1S/C14H19N3O3/c1-11(14(18)16-8-2-3-9-16)15-10-12-4-6-13(7-5-12)17(19)20/h4-7,11,15H,2-3,8-10H2,1H3
InChIKeyPJEXFLSTTMBRLU-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-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615287
2-[[4-(methoxymethyl)phenyl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115579711
2-[(4-nitrophenyl)methylamino]propanamide
CID 43402378
2-[(4-methylsulfanylphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60931631
2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 61068957
N-ethyl-2-[(4-nitrophenyl)methylamino]propanamide
CID 43400092
2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 43399991
2-[(4-prop-2-enoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615290
2-[(4-fluoro-3-methylphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 112683720
4-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 32627467
2-[(6-methyl-3-pyridinyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 62997460
2-[(4-nitrophenyl)methylamino]-N-pentan-3-ylpropanamide
CID 60875982

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 60875208) is 2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is CC(NCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1.
What is the InChIKey of 2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is PJEXFLSTTMBRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-11(14(18)16-8-2-3-9-16)15-10-12-4-6-13(7-5-12)17(19)20/h4-7,11,15H,2-3,8-10H2,1H3.
What are the key properties of 2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
2-[(4-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-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 60875208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).