3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

C14H19N3O3 — CID 28654790

IUPAC3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNCc1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C14H19N3O3/c18-14(16-9-1-2-10-16)7-8-15-11-12-3-5-13(6-4-12)17(19)20/h3-6,15H,1-2,7-11H2
InChIKeyPIHBKMNRQUHHBO-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.70
Rot. Bonds6

About 3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 28654790) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID28654790
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCNCc1ccc([N+](=O)[O-])cc1)N1CCCC1
InChIInChI=1S/C14H19N3O3/c18-14(16-9-1-2-10-16)7-8-15-11-12-3-5-13(6-4-12)17(19)20/h3-6,15H,1-2,7-11H2
InChIKeyPIHBKMNRQUHHBO-UHFFFAOYSA-N
XLogP1.70
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': '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

1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
CID 69030579
4-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17192841
4-nitro-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 7964038
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
methyl 4-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoate
CID 28654560
5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid
CID 63317125
2-fluoro-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
CID 103758301
N-cyclopropyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 62316575
4-[(4-nitrophenyl)methylamino]butanamide
CID 60865200
2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 60875208
N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 115605393
N,N-diethyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 60926865

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 28654790) is 3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is O=C(CCNCc1ccc([N+](=O)[O-])cc1)N1CCCC1.
What is the InChIKey of 3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is PIHBKMNRQUHHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c18-14(16-9-1-2-10-16)7-8-15-11-12-3-5-13(6-4-12)17(19)20/h3-6,15H,1-2,7-11H2.
What are the key properties of 3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 277.32 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 28654790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).