2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone

C14H19N3O3 — CID 115581331

IUPAC2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(CNCC(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-11-4-5-12(8-13(11)17(19)20)9-15-10-14(18)16-6-2-3-7-16/h4-5,8,15H,2-3,6-7,9-10H2,1H3
InChIKeyGOJAGXWUYYRAKF-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.62
Rot. Bonds5

About 2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone

2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 115581331) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID115581331
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(CNCC(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-11-4-5-12(8-13(11)17(19)20)9-15-10-14(18)16-6-2-3-7-16/h4-5,8,15H,2-3,6-7,9-10H2,1H3
InChIKeyGOJAGXWUYYRAKF-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
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-methyl-3-nitrophenyl)methylamino]acetic acid
CID 43774185
2-methyl-N-[(4-methyl-3-nitrophenyl)methyl]prop-2-en-1-amine
CID 114615877
2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 113255289
1-cyclopentyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol
CID 111425363
2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone
CID 115599090
2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103351027
3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904591
2,4-dimethyl-1-[(4-methyl-3-nitrophenyl)methylamino]pentan-2-ol
CID 66179326
5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 107303000
2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone
CID 61066727
1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
CID 62316930
3-methyl-4-nitro-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 78782618

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone (CID 115581331) is 2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone is Cc1ccc(CNCC(=O)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is GOJAGXWUYYRAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-11-4-5-12(8-13(11)17(19)20)9-15-10-14(18)16-6-2-3-7-16/h4-5,8,15H,2-3,6-7,9-10H2,1H3.
What are the key properties of 2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone?
2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 277.32 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 115581331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).