3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde

C14H19N3O3 — CID 71651767

IUPAC3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde
SMILESCN(C)C1CCN(c2cc(C=O)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N3O3/c1-15(2)12-5-7-16(8-6-12)14-9-11(10-18)3-4-13(14)17(19)20/h3-4,9-10,12H,5-8H2,1-2H3
InChIKeyITXUBXCCWSHQRD-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.94
Rot. Bonds4

About 3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde

3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde (PubChem CID 71651767) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde.

Molecular Properties

Compound Name3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde
PubChem CID71651767
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde
SMILESCN(C)C1CCN(c2cc(C=O)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H19N3O3/c1-15(2)12-5-7-16(8-6-12)14-9-11(10-18)3-4-13(14)17(19)20/h3-4,9-10,12H,5-8H2,1-2H3
InChIKeyITXUBXCCWSHQRD-UHFFFAOYSA-N
XLogP1.94
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.94
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'}

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Related Compounds

4-nitro-3-piperazin-1-ylbenzaldehyde
CID 175320617
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
3-[(3S)-3-methoxypiperidin-1-yl]-4-nitrobenzaldehyde
CID 155923727
1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
CID 43586220
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde
CID 112626090
4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde
CID 62545366
N,N-dimethyl-1-(2-nitro-3-pyridinyl)piperidin-4-amine
CID 86811030
1-(3-chloro-2-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 104838828
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde
CID 71652027
N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 59597620

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde?
The IUPAC name of 3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde (CID 71651767) is 3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde.
What is the SMILES notation for 3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde?
The canonical SMILES for 3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde is CN(C)C1CCN(c2cc(C=O)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde?
The InChIKey is ITXUBXCCWSHQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-15(2)12-5-7-16(8-6-12)14-9-11(10-18)3-4-13(14)17(19)20/h3-4,9-10,12H,5-8H2,1-2H3.
What are the key properties of 3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde?
3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde has a molecular weight of 277.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde is sourced from PubChem (CID 71651767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).