N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline

C14H21N3O2 — CID 107350938

IUPACN-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline
SMILESCCNc1c(CN2CCC(C)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-3-15-14-12(5-4-6-13(14)17(18)19)10-16-8-7-11(2)9-16/h4-6,11,15H,3,7-10H2,1-2H3
InChIKeySOOAIQXXYOELAT-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.87
Rot. Bonds5

About N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline

N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline (PubChem CID 107350938) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline.

Molecular Properties

Compound NameN-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline
PubChem CID107350938
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline
SMILESCCNc1c(CN2CCC(C)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-3-15-14-12(5-4-6-13(14)17(18)19)10-16-8-7-11(2)9-16/h4-6,11,15H,3,7-10H2,1-2H3
InChIKeySOOAIQXXYOELAT-UHFFFAOYSA-N
XLogP2.87
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.87
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 N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-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

1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 107351251
N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline
CID 107351575
N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
CID 107351012
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351601
2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351459
N-methyl-2-nitro-6-[(3-propylpyrrolidin-1-yl)methyl]aniline
CID 107351546
N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 55046125
1-[[3-nitro-2-(propylamino)phenyl]methyl]pyrrolidine-3,4-diol
CID 107351679
2-[(3-methylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350692
N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline
CID 107351669
[2-[(4-ethylpiperidin-1-yl)methyl]-6-nitrophenyl]hydrazine
CID 107352957
[2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 107353157

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline?
The IUPAC name of N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline (CID 107350938) is N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline.
What is the SMILES notation for N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline?
The canonical SMILES for N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline is CCNc1c(CN2CCC(C)C2)cccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline?
The InChIKey is SOOAIQXXYOELAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-15-14-12(5-4-6-13(14)17(18)19)10-16-8-7-11(2)9-16/h4-6,11,15H,3,7-10H2,1-2H3.
What are the key properties of N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline?
N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline has a molecular weight of 263.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline is sourced from PubChem (CID 107350938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).