4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde

C14H19N3O3 — CID 83103928

IUPAC4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde
SMILESCCN1CCC(CNc2ccc(C=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19N3O3/c1-2-16-6-5-12(9-16)8-15-13-4-3-11(10-18)7-14(13)17(19)20/h3-4,7,10,12,15H,2,5-6,8-9H2,1H3
InChIKeyAFNGGLYCDRAMPQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.16
Rot. Bonds6

About 4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde

4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde (PubChem CID 83103928) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde
PubChem CID83103928
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde
SMILESCCN1CCC(CNc2ccc(C=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19N3O3/c1-2-16-6-5-12(9-16)8-15-13-4-3-11(10-18)7-14(13)17(19)20/h3-4,7,10,12,15H,2,5-6,8-9H2,1H3
InChIKeyAFNGGLYCDRAMPQ-UHFFFAOYSA-N
XLogP2.16
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
4-(cyclohexylmethylamino)-3-nitrobenzaldehyde
CID 78907006
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline
CID 66095324
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde
CID 78911630
N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 115507744
4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde
CID 115279399
N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methyl-3-nitropyridin-2-amine
CID 81139026
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80899247
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-nitropyridin-3-amine
CID 113224848
4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde
CID 106012984
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80898853

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde (CID 83103928) is 4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde is CCN1CCC(CNc2ccc(C=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde?
The InChIKey is AFNGGLYCDRAMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-16-6-5-12(9-16)8-15-13-4-3-11(10-18)7-14(13)17(19)20/h3-4,7,10,12,15H,2,5-6,8-9H2,1H3.
What are the key properties of 4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde?
4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde has a molecular weight of 277.32 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde is sourced from PubChem (CID 83103928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).