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

C13H18ClN3O2 — CID 62084070

IUPAC2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitroaniline
SMILESCCN1CCCC1CNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O2/c1-2-16-8-4-5-10(16)9-15-13-11(14)6-3-7-12(13)17(18)19/h3,6-7,10,15H,2,4-5,8-9H2,1H3
InChIKeyBAODPXJUFJTINY-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.14
Rot. Bonds5

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

2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitroaniline (PubChem CID 62084070) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitroaniline
PubChem CID62084070
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitroaniline
SMILESCCN1CCCC1CNc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O2/c1-2-16-8-4-5-10(16)9-15-13-11(14)6-3-7-12(13)17(18)19/h3,6-7,10,15H,2,4-5,8-9H2,1H3
InChIKeyBAODPXJUFJTINY-UHFFFAOYSA-N
XLogP3.14
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.14
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

3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline
CID 104835688
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitropyridin-2-amine
CID 43081483
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881994
2-chloro-N-[(2-methylcyclohexyl)methyl]-6-nitroaniline
CID 55224392
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-2-nitroaniline
CID 104839087
2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-6-nitroaniline
CID 63541950
2-chloro-6-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 62085677
2-(2,6-dichlorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 94003929
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111261674
3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline
CID 133424663
3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80778168
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103732194

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitroaniline?
The IUPAC name of 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitroaniline (CID 62084070) is 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitroaniline?
The canonical SMILES for 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitroaniline is CCN1CCCC1CNc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitroaniline?
The InChIKey is BAODPXJUFJTINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-2-16-8-4-5-10(16)9-15-13-11(14)6-3-7-12(13)17(18)19/h3,6-7,10,15H,2,4-5,8-9H2,1H3.
What are the key properties of 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitroaniline?
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitroaniline has a molecular weight of 283.76 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-nitroaniline is sourced from PubChem (CID 62084070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).