4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline

C14H21N3O2 — CID 79184018

IUPAC4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
SMILESCNc1ccc(CN2CC(C)C(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-10-7-16(8-11(10)2)9-12-4-5-13(15-3)14(6-12)17(18)19/h4-6,10-11,15H,7-9H2,1-3H3
InChIKeyPZRIDUYOEVMDTB-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.72
Rot. Bonds4

About 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline

4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline (PubChem CID 79184018) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
PubChem CID79184018
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
SMILESCNc1ccc(CN2CC(C)C(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-10-7-16(8-11(10)2)9-12-4-5-13(15-3)14(6-12)17(18)19/h4-6,10-11,15H,7-9H2,1-3H3
InChIKeyPZRIDUYOEVMDTB-UHFFFAOYSA-N
XLogP2.72
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.72
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

N,N,4-trimethyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-3-amine
CID 81464111
4-methyl-1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidine-2,6-dione
CID 79497407
N-methyl-2-nitro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]aniline
CID 62183827
1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide
CID 103881493
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
CID 84593954
N-methyl-2-nitro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
CID 63633903
4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
CID 166400942
N-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline
CID 62182937
1-methyl-3-[[4-(methylamino)-3-nitrophenyl]methyl]imidazolidin-2-one
CID 62492393
3-methyl-4-[[4-(methylamino)-3-nitrophenyl]methyl]piperazine-2,6-dione
CID 66075833
N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 55046125
[4-[(3-methylpiperidin-1-yl)methyl]-2-nitrophenyl]hydrazine
CID 55051092

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline?
The IUPAC name of 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline (CID 79184018) is 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline?
The canonical SMILES for 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline is CNc1ccc(CN2CC(C)C(C)C2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline?
The InChIKey is PZRIDUYOEVMDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-7-16(8-11(10)2)9-12-4-5-13(15-3)14(6-12)17(18)19/h4-6,10-11,15H,7-9H2,1-3H3.
What are the key properties of 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline?
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline has a molecular weight of 263.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 79184018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).