2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline

C13H19N3O2 — CID 107351544

IUPAC2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline
SMILESCCC1CCN(Cc2cccc([N+](=O)[O-])c2N)C1
InChIInChI=1S/C13H19N3O2/c1-2-10-6-7-15(8-10)9-11-4-3-5-12(13(11)14)16(17)18/h3-5,10H,2,6-9,14H2,1H3
InChIKeyXZNXXHPJKKOHJB-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.41
Rot. Bonds4

About 2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline

2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline (PubChem CID 107351544) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline
PubChem CID107351544
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline
SMILESCCC1CCN(Cc2cccc([N+](=O)[O-])c2N)C1
InChIInChI=1S/C13H19N3O2/c1-2-10-6-7-15(8-10)9-11-4-3-5-12(13(11)14)16(17)18/h3-5,10H,2,6-9,14H2,1H3
InChIKeyXZNXXHPJKKOHJB-UHFFFAOYSA-N
XLogP2.41
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline
CID 107350908
2-[(3-methylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350692
2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline
CID 107351652
[2-[(4-ethylpiperidin-1-yl)methyl]-6-nitrophenyl]hydrazine
CID 107352957
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 107351418
N-methyl-2-nitro-6-[(3-propylpyrrolidin-1-yl)methyl]aniline
CID 107351546
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
[4-[(3-ethylpyrrolidin-1-yl)methyl]-2-nitrophenyl]hydrazine
CID 113418785
2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline
CID 107350751
2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350725

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline?
The IUPAC name of 2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline (CID 107351544) is 2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline.
What is the SMILES notation for 2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline?
The canonical SMILES for 2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline is CCC1CCN(Cc2cccc([N+](=O)[O-])c2N)C1.
What is the InChIKey of 2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline?
The InChIKey is XZNXXHPJKKOHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-10-6-7-15(8-10)9-11-4-3-5-12(13(11)14)16(17)18/h3-5,10H,2,6-9,14H2,1H3.
What are the key properties of 2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline?
2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline has a molecular weight of 249.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline is sourced from PubChem (CID 107351544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).