2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide

C13H18N4O3 — CID 103733778

IUPAC2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
SMILESCN1CCCC1CNC(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H18N4O3/c1-16-7-3-4-9(16)8-15-13(18)10-5-2-6-11(12(10)14)17(19)20/h2,5-6,9H,3-4,7-8,14H2,1H3,(H,15,18)
InChIKeyUTEVOHVTRIFOME-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.00
Rot. Bonds4

About 2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide

2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide (PubChem CID 103733778) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
PubChem CID103733778
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
SMILESCN1CCCC1CNC(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H18N4O3/c1-16-7-3-4-9(16)8-15-13(18)10-5-2-6-11(12(10)14)17(19)20/h2,5-6,9H,3-4,7-8,14H2,1H3,(H,15,18)
InChIKeyUTEVOHVTRIFOME-UHFFFAOYSA-N
XLogP1.00
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-hydroxy-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 103800126
2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 114137909
3-hydrazinyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitrobenzamide
CID 106025899
2-amino-3-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 115677714
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733781
2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 115678974
2-amino-N-[(1-cyclopropylcyclopropyl)methyl]-3-nitrobenzamide
CID 103839379
2-amino-N-(2-ethylbutyl)-3-nitrobenzamide
CID 115678977
3-(3-hydroxyprop-1-ynyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 106021732
3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide
CID 106027973
2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-nitrobenzamide
CID 115679070
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 47416436

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide (CID 103733778) is 2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide is CN1CCCC1CNC(=O)c1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide?
The InChIKey is UTEVOHVTRIFOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-16-7-3-4-9(16)8-15-13(18)10-5-2-6-11(12(10)14)17(19)20/h2,5-6,9H,3-4,7-8,14H2,1H3,(H,15,18).
What are the key properties of 2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide?
2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide has a molecular weight of 278.31 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1-methylpyrrolidin-2-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 103733778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).