3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde

C15H21N3O3 — CID 78911630

IUPAC3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde
SMILESCCCN1CCC(Nc2ccc(C=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21N3O3/c1-2-7-17-8-5-13(6-9-17)16-14-4-3-12(11-19)10-15(14)18(20)21/h3-4,10-11,13,16H,2,5-9H2,1H3
InChIKeyNLBCXKWRPVATAL-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.69
Rot. Bonds6

About 3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde

3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde (PubChem CID 78911630) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde
PubChem CID78911630
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde
SMILESCCCN1CCC(Nc2ccc(C=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21N3O3/c1-2-7-17-8-5-13(6-9-17)16-14-4-3-12(11-19)10-15(14)18(20)21/h3-4,10-11,13,16H,2,5-9H2,1H3
InChIKeyNLBCXKWRPVATAL-UHFFFAOYSA-N
XLogP2.69
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.69
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'}

Analyze 3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62098256
N-(5-fluoro-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62375924
N-(2,4-difluoro-5-nitrophenyl)-1-propylpiperidin-4-amine
CID 43725113
1-ethyl-N-(4-iodo-2-nitrophenyl)piperidin-4-amine
CID 60970857
4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde
CID 83103928
4-(4-formyl-2-nitroanilino)cyclohexane-1-carboxamide
CID 83103936
4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde
CID 115279399
2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 115500253
N-(4-ethoxy-2-nitrophenyl)-1-methylpiperidin-4-amine
CID 60780977
N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine
CID 65074617
N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 133296003

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde?
The IUPAC name of 3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde (CID 78911630) is 3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde.
What is the SMILES notation for 3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde?
The canonical SMILES for 3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde is CCCN1CCC(Nc2ccc(C=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde?
The InChIKey is NLBCXKWRPVATAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-7-17-8-5-13(6-9-17)16-14-4-3-12(11-19)10-15(14)18(20)21/h3-4,10-11,13,16H,2,5-9H2,1H3.
What are the key properties of 3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde?
3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde has a molecular weight of 291.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde is sourced from PubChem (CID 78911630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).