N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline

C13H21N5O2 — CID 80898853

IUPACN-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline
SMILESCCN1CCC(CNc2cc(NN)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H21N5O2/c1-2-17-4-3-10(9-17)8-15-11-5-12(16-14)7-13(6-11)18(19)20/h5-7,10,15-16H,2-4,8-9,14H2,1H3
InChIKeyXWTBDKDHIABNPW-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.63
Rot. Bonds6

About N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline

N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline (PubChem CID 80898853) 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-5-nitroaniline.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline
PubChem CID80898853
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC NameN-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline
SMILESCCN1CCC(CNc2cc(NN)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H21N5O2/c1-2-17-4-3-10(9-17)8-15-11-5-12(16-14)7-13(6-11)18(19)20/h5-7,10,15-16H,2-4,8-9,14H2,1H3
InChIKeyXWTBDKDHIABNPW-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

N-[(1-ethylpiperidin-4-yl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80902144
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline
CID 66095324
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80899247
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
N-(3-hydrazinyl-5-nitrophenyl)-1-propylpiperidin-4-amine
CID 80901769
3-hydrazinyl-N-[(2-methylcyclohexyl)methyl]-5-nitroaniline
CID 80901526
N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79884179
N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 115507744
4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde
CID 83103928
3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80783944
4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 54927732

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline?
The IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline (CID 80898853) is N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline.
What is the SMILES notation for N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline?
The canonical SMILES for N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline is CCN1CCC(CNc2cc(NN)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline?
The InChIKey is XWTBDKDHIABNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-2-17-4-3-10(9-17)8-15-11-5-12(16-14)7-13(6-11)18(19)20/h5-7,10,15-16H,2-4,8-9,14H2,1H3.
What are the key properties of N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline?
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-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-5-nitroaniline is sourced from PubChem (CID 80898853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).