1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone

C14H19N3O3 — CID 81483957

IUPAC1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESCNCC1CCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O3/c1-15-10-13-3-2-8-16(13)14(18)9-11-4-6-12(7-5-11)17(19)20/h4-7,13,15H,2-3,8-10H2,1H3
InChIKeyQNHHOTLDPJPLRC-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.35
Rot. Bonds5

About 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 81483957) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone
PubChem CID81483957
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone
SMILESCNCC1CCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O3/c1-15-10-13-3-2-8-16(13)14(18)9-11-4-6-12(7-5-11)17(19)20/h4-7,13,15H,2-3,8-10H2,1H3
InChIKeyQNHHOTLDPJPLRC-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
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-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650430
2-(methylaminomethyl)-N-(4-nitrophenyl)pyrrolidine-1-carboxamide
CID 115316419
2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63249383
2-(3,4-dimethylphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81484044
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
CID 73071668
(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81483960
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-5-nitrophenyl)methanone;hydrochloride
CID 119649039
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 81484224
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone;hydrochloride
CID 119649698
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 81484038
1-[2-(1-hydroxyethyl)piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 86783289
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81485186

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone (CID 81483957) is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone is CNCC1CCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is QNHHOTLDPJPLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-15-10-13-3-2-8-16(13)14(18)9-11-4-6-12(7-5-11)17(19)20/h4-7,13,15H,2-3,8-10H2,1H3.
What are the key properties of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone?
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 277.32 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 81483957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).