2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline

C15H23N3O2 — CID 107351601

IUPAC2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
SMILESCCNc1c(CN2CC(C)CC2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-4-16-15-13(6-5-7-14(15)18(19)20)10-17-9-11(2)8-12(17)3/h5-7,11-12,16H,4,8-10H2,1-3H3
InChIKeyWCVUKILVFDWOCC-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.26
Rot. Bonds5

About 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline

2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline (PubChem CID 107351601) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline.

Molecular Properties

Compound Name2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
PubChem CID107351601
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
SMILESCCNc1c(CN2CC(C)CC2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O2/c1-4-16-15-13(6-5-7-14(15)18(19)20)10-17-9-11(2)8-12(17)3/h5-7,11-12,16H,4,8-10H2,1-3H3
InChIKeyWCVUKILVFDWOCC-UHFFFAOYSA-N
XLogP3.26
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.26
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'}

Analyze 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107350938
N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline
CID 107351575
1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 107351251
N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
CID 107351012
2-[(2-methylpiperidin-1-yl)methyl]-6-nitro-N-propylaniline
CID 107350677
N-ethyl-2-[(4-methylcyclohexyl)oxymethyl]-6-nitroaniline
CID 107352216
1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine
CID 114048666
2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351459
N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
CID 107351727
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
CID 107351679
[5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 115486068
2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline
CID 107352739

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline?
The IUPAC name of 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline (CID 107351601) is 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline.
What is the SMILES notation for 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline?
The canonical SMILES for 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline is CCNc1c(CN2CC(C)CC2C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline?
The InChIKey is WCVUKILVFDWOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-4-16-15-13(6-5-7-14(15)18(19)20)10-17-9-11(2)8-12(17)3/h5-7,11-12,16H,4,8-10H2,1-3H3.
What are the key properties of 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline?
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline has a molecular weight of 277.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline is sourced from PubChem (CID 107351601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).