4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde

C15H15N3O3 — CID 60913384

IUPAC4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde
SMILESCN(CCc1ccncc1)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3/c1-17(9-6-12-4-7-16-8-5-12)14-3-2-13(11-19)10-15(14)18(20)21/h2-5,7-8,10-11H,6,9H2,1H3
InChIKeyZCQLZBQFWOCLHM-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.48
Rot. Bonds6

About 4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde

4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde (PubChem CID 60913384) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde
PubChem CID60913384
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde
SMILESCN(CCc1ccncc1)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3/c1-17(9-6-12-4-7-16-8-5-12)14-3-2-13(11-19)10-15(14)18(20)21/h2-5,7-8,10-11H,6,9H2,1H3
InChIKeyZCQLZBQFWOCLHM-UHFFFAOYSA-N
XLogP2.48
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
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 4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde 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

4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde
CID 61422393
4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
CID 65488505
4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline
CID 60724776
4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde
CID 9182519
2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile
CID 43122011
4-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzaldehyde
CID 114844001
4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid
CID 43420429
1-[5-[methyl(2-pyridin-4-ylethyl)amino]-4-nitrothiophen-2-yl]ethanone
CID 115964042
4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde
CID 54995395
4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide
CID 133292166
3-hydrazinyl-N-methyl-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 80899610
4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde
CID 63712229

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde (CID 60913384) is 4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde is CN(CCc1ccncc1)c1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde?
The InChIKey is ZCQLZBQFWOCLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-17(9-6-12-4-7-16-8-5-12)14-3-2-13(11-19)10-15(14)18(20)21/h2-5,7-8,10-11H,6,9H2,1H3.
What are the key properties of 4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde?
4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde has a molecular weight of 285.30 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde is sourced from PubChem (CID 60913384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).