4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde

C15H20N2O3 — CID 106012984

IUPAC4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde
SMILESO=Cc1ccc(NCCCC2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O3/c18-11-13-7-8-14(15(10-13)17(19)20)16-9-3-6-12-4-1-2-5-12/h7-8,10-12,16H,1-6,9H2
InChIKeyOTJYHIXVWXTMIS-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.79
Rot. Bonds7

About 4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde

4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde (PubChem CID 106012984) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde
PubChem CID106012984
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde
SMILESO=Cc1ccc(NCCCC2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O3/c18-11-13-7-8-14(15(10-13)17(19)20)16-9-3-6-12-4-1-2-5-12/h7-8,10-12,16H,1-6,9H2
InChIKeyOTJYHIXVWXTMIS-UHFFFAOYSA-N
XLogP3.79
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(cyclohexylmethylamino)-3-nitrobenzaldehyde
CID 78907006
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
5-chloro-N-(3-cyclopentylpropyl)-2-nitroaniline
CID 106012727
4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
CID 78906942
N-(2-cyclobutylethyl)-4-fluoro-2-nitroaniline
CID 115690021
3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde
CID 106012522
4-[2-(4-methylpiperazin-1-yl)ethylamino]-3-nitrobenzaldehyde
CID 115279399
4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
CID 78907044
4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
CID 63538491
4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzaldehyde
CID 83105463
4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde
CID 83103928
4-(2-but-3-enoxyethylamino)-3-nitrobenzaldehyde
CID 106405179

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde?
The IUPAC name of 4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde (CID 106012984) is 4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde is O=Cc1ccc(NCCCC2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde?
The InChIKey is OTJYHIXVWXTMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-11-13-7-8-14(15(10-13)17(19)20)16-9-3-6-12-4-1-2-5-12/h7-8,10-12,16H,1-6,9H2.
What are the key properties of 4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde?
4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde has a molecular weight of 276.34 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopentylpropylamino)-3-nitrobenzaldehyde is sourced from PubChem (CID 106012984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).