N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline

C13H18N4O4 — CID 60911186

IUPACN-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
SMILESCCN1CCC(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18N4O4/c1-2-15-6-5-10(9-15)8-14-12-4-3-11(16(18)19)7-13(12)17(20)21/h3-4,7,10,14H,2,5-6,8-9H2,1H3
InChIKeyWQRHIRTVAMBAEC-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.26
Rot. Bonds6

About N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline

N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline (PubChem CID 60911186) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
PubChem CID60911186
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC NameN-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
SMILESCCN1CCC(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18N4O4/c1-2-15-6-5-10(9-15)8-14-12-4-3-11(16(18)19)7-13(12)17(20)21/h3-4,7,10,14H,2,5-6,8-9H2,1H3
InChIKeyWQRHIRTVAMBAEC-UHFFFAOYSA-N
XLogP2.26
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline
CID 66095324
4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde
CID 83103928
2,4-dinitro-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]aniline
CID 133486810
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79884179
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80898853
N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 115507744
N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methyl-3-nitropyridin-2-amine
CID 81139026
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-nitropyridin-3-amine
CID 113224848
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80899247
2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methylbenzonitrile
CID 114016803
2,4-dinitro-N-(oxan-3-ylmethyl)aniline
CID 47292421

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline?
The IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline (CID 60911186) is N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline?
The canonical SMILES for N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline is CCN1CCC(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1.
What is the InChIKey of N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline?
The InChIKey is WQRHIRTVAMBAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-2-15-6-5-10(9-15)8-14-12-4-3-11(16(18)19)7-13(12)17(20)21/h3-4,7,10,14H,2,5-6,8-9H2,1H3.
What are the key properties of N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline?
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline has a molecular weight of 294.31 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline is sourced from PubChem (CID 60911186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).