N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline

C14H21N3O2 — CID 55046125

IUPACN-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
SMILESCCNc1ccc(CN2CCC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-3-15-13-5-4-12(8-14(13)17(18)19)10-16-7-6-11(2)9-16/h4-5,8,11,15H,3,6-7,9-10H2,1-2H3
InChIKeyXLTHQMZIANUWHG-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.87
Rot. Bonds5

About N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline

N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline (PubChem CID 55046125) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
PubChem CID55046125
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC NameN-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
SMILESCCNc1ccc(CN2CCC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-3-15-13-5-4-12(8-14(13)17(18)19)10-16-7-6-11(2)9-16/h4-5,8,11,15H,3,6-7,9-10H2,1-2H3
InChIKeyXLTHQMZIANUWHG-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'}

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Related Compounds

1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 62941360
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
[4-[(3-methylpiperidin-1-yl)methyl]-2-nitrophenyl]hydrazine
CID 55051092
1-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methylpiperidin-4-ol
CID 81097349
N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 83219748
[4-[(3-ethylpyrrolidin-1-yl)methyl]-2-nitrophenyl]hydrazine
CID 113418785
N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107350938
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
CID 79184018
[1-[[4-(ethylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208428
1-[(4-bromo-3-nitrophenyl)methyl]-4-methylpiperidine
CID 113335244
N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62183905
1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one
CID 62208003

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline?
The IUPAC name of N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline (CID 55046125) is N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline.
What is the SMILES notation for N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline?
The canonical SMILES for N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline is CCNc1ccc(CN2CCC(C)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline?
The InChIKey is XLTHQMZIANUWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-15-13-5-4-12(8-14(13)17(18)19)10-16-7-6-11(2)9-16/h4-5,8,11,15H,3,6-7,9-10H2,1-2H3.
What are the key properties of N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline?
N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-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-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 55046125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).