4-(2-methoxypropylamino)-3-nitrobenzaldehyde

C11H14N2O4 — CID 102699055

IUPAC4-(2-methoxypropylamino)-3-nitrobenzaldehyde
SMILESCOC(C)CNc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-8(17-2)6-12-10-4-3-9(7-14)5-11(10)13(15)16/h3-5,7-8,12H,6H2,1-2H3
InChIKeyKGPNNPGWGHAPKB-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.85
Rot. Bonds6

About 4-(2-methoxypropylamino)-3-nitrobenzaldehyde

4-(2-methoxypropylamino)-3-nitrobenzaldehyde (PubChem CID 102699055) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(2-methoxypropylamino)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(2-methoxypropylamino)-3-nitrobenzaldehyde
PubChem CID102699055
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name4-(2-methoxypropylamino)-3-nitrobenzaldehyde
SMILESCOC(C)CNc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-8(17-2)6-12-10-4-3-9(7-14)5-11(10)13(15)16/h3-5,7-8,12H,6H2,1-2H3
InChIKeyKGPNNPGWGHAPKB-UHFFFAOYSA-N
XLogP1.85
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.85
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 4-(2-methoxypropylamino)-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-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939
[(1S)-2-(4-formyl-2-nitroanilino)-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 9181779
3-(4-formyl-2-nitroanilino)-2-hydroxypropanamide
CID 106177769
3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde
CID 106012522
4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde
CID 83105463
4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde
CID 9108245
N-(2-methoxypropyl)-5-methyl-2-nitroaniline
CID 102698941
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
CID 78906942
5-bromo-N-(2-methoxypropyl)-2-nitroaniline
CID 102699028
4-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-3-nitrobenzaldehyde
CID 9184277
3-nitro-4-(octylamino)benzaldehyde
CID 83108802

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxypropylamino)-3-nitrobenzaldehyde?
The IUPAC name of 4-(2-methoxypropylamino)-3-nitrobenzaldehyde (CID 102699055) is 4-(2-methoxypropylamino)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(2-methoxypropylamino)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(2-methoxypropylamino)-3-nitrobenzaldehyde is COC(C)CNc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methoxypropylamino)-3-nitrobenzaldehyde?
The InChIKey is KGPNNPGWGHAPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-8(17-2)6-12-10-4-3-9(7-14)5-11(10)13(15)16/h3-5,7-8,12H,6H2,1-2H3.
What are the key properties of 4-(2-methoxypropylamino)-3-nitrobenzaldehyde?
4-(2-methoxypropylamino)-3-nitrobenzaldehyde has a molecular weight of 238.24 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxypropylamino)-3-nitrobenzaldehyde is sourced from PubChem (CID 102699055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).