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

C13H21N5O2 — CID 80899247

IUPACN-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline
SMILESCCN1CCC(CNc2cccc(NN)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H21N5O2/c1-2-17-7-6-10(9-17)8-15-11-4-3-5-12(16-14)13(11)18(19)20/h3-5,10,15-16H,2,6-9,14H2,1H3
InChIKeyPOKFHONZHZWYRH-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.63
Rot. Bonds6

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

N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline (PubChem CID 80899247) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline
PubChem CID80899247
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC NameN-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline
SMILESCCN1CCC(CNc2cccc(NN)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H21N5O2/c1-2-17-7-6-10(9-17)8-15-11-4-3-5-12(16-14)13(11)18(19)20/h3-5,10,15-16H,2,6-9,14H2,1H3
InChIKeyPOKFHONZHZWYRH-UHFFFAOYSA-N
XLogP1.63
TPSA96.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine
CID 80812500
N-[(4-ethylcyclohexyl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80901021
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-nitropyridin-3-amine
CID 113224848
N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 115507744
3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline
CID 113488480
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
3-[(3-hydrazinyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 80921595
3-hydrazinyl-2-nitro-N-(thiolan-3-ylmethyl)aniline
CID 107298915
3-[(3-hydrazinyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 106138658
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline
CID 66095324
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80898853
4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80789254

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline?
The IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline (CID 80899247) is N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline.
What is the SMILES notation for N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline?
The canonical SMILES for N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline is CCN1CCC(CNc2cccc(NN)c2[N+](=O)[O-])C1.
What is the InChIKey of N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline?
The InChIKey is POKFHONZHZWYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-2-17-7-6-10(9-17)8-15-11-4-3-5-12(16-14)13(11)18(19)20/h3-5,10,15-16H,2,6-9,14H2,1H3.
What are the key properties of N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline?
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline has a molecular weight of 279.34 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline is sourced from PubChem (CID 80899247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).