1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide

C13H18N4O3 — CID 103881493

IUPAC1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide
SMILESCNc1ccc(CN2CCC(C(N)=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3/c1-15-11-3-2-9(6-12(11)17(19)20)7-16-5-4-10(8-16)13(14)18/h2-3,6,10,15H,4-5,7-8H2,1H3,(H2,14,18)
InChIKeyRLUCTMXYXDAHIH-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.94
Rot. Bonds5

About 1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide

1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 103881493) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide
PubChem CID103881493
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide
SMILESCNc1ccc(CN2CCC(C(N)=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3/c1-15-11-3-2-9(6-12(11)17(19)20)7-16-5-4-10(8-16)13(14)18/h2-3,6,10,15H,4-5,7-8H2,1H3,(H2,14,18)
InChIKeyRLUCTMXYXDAHIH-UHFFFAOYSA-N
XLogP0.94
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 103795236
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
CID 79184018
N,N,4-trimethyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-3-amine
CID 81464111
1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 62941360
[4-[(3-ethylpyrrolidin-1-yl)methyl]-2-nitrophenyl]hydrazine
CID 113418785
[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208427
1-[(4-hydrazinyl-3-nitrophenyl)methyl]piperidin-4-ol
CID 62244985
N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 62183827
N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 55046125
1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide
CID 167870571
2-[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]ethanol
CID 62184446
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
CID 84593954

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide (CID 103881493) is 1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide is CNc1ccc(CN2CCC(C(N)=O)C2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide?
The InChIKey is RLUCTMXYXDAHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-15-11-3-2-9(6-12(11)17(19)20)7-16-5-4-10(8-16)13(14)18/h2-3,6,10,15H,4-5,7-8H2,1H3,(H2,14,18).
What are the key properties of 1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide?
1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 278.31 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 103881493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).