3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde

C14H20N2O4 — CID 106012522

IUPAC3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde
SMILESCC(C)OCCCCNc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-11(2)20-8-4-3-7-15-13-6-5-12(10-17)9-14(13)16(18)19/h5-6,9-11,15H,3-4,7-8H2,1-2H3
InChIKeyJGVSXAPMVZYLRV-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.02
Rot. Bonds9

About 3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde

3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde (PubChem CID 106012522) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde
PubChem CID106012522
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde
SMILESCC(C)OCCCCNc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-11(2)20-8-4-3-7-15-13-6-5-12(10-17)9-14(13)16(18)19/h5-6,9-11,15H,3-4,7-8H2,1-2H3
InChIKeyJGVSXAPMVZYLRV-UHFFFAOYSA-N
XLogP3.02
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

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CID 83108802
4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline
CID 133382011
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde
CID 83105463
4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
CID 78906942
3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide
CID 9110863
4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde
CID 106012984
4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde
CID 106405179
5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 106003878
2-[2-(4-formyl-2-nitroanilino)ethoxy]acetamide
CID 106239852
1-[3-nitro-4-(3-propan-2-yloxypropylamino)phenyl]piperidine-2,6-dione
CID 24761455
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde?
The IUPAC name of 3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde (CID 106012522) is 3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde.
What is the SMILES notation for 3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde?
The canonical SMILES for 3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde is CC(C)OCCCCNc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde?
The InChIKey is JGVSXAPMVZYLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-11(2)20-8-4-3-7-15-13-6-5-12(10-17)9-14(13)16(18)19/h5-6,9-11,15H,3-4,7-8H2,1-2H3.
What are the key properties of 3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde?
3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde has a molecular weight of 280.32 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde is sourced from PubChem (CID 106012522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).