4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde

C14H19N3O3 — CID 62545366

IUPAC4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde
SMILESCN1CCCC(N(C)c2ccc(C=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19N3O3/c1-15-7-3-4-12(9-15)16(2)13-6-5-11(10-18)8-14(13)17(19)20/h5-6,8,10,12H,3-4,7,9H2,1-2H3
InChIKeyUEPICOWGYSDCHG-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.94
Rot. Bonds4

About 4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde

4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde (PubChem CID 62545366) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde
PubChem CID62545366
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde
SMILESCN1CCCC(N(C)c2ccc(C=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19N3O3/c1-15-7-3-4-12(9-15)16(2)13-6-5-11(10-18)8-14(13)17(19)20/h5-6,8,10,12H,3-4,7,9H2,1-2H3
InChIKeyUEPICOWGYSDCHG-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

N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide
CID 95776951
(3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90752195
2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid
CID 62547322
[2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrophenyl]methanol
CID 62547499
2-[methyl-(1-methylpiperidin-3-yl)amino]benzaldehyde
CID 55084333
3-[4-(dimethylamino)piperidin-1-yl]-4-nitrobenzaldehyde
CID 71651767
4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde
CID 63712229
N-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1-phenylpiperidin-3-amine
CID 133315995
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
6-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404042
[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
CID 28963539
N-methyl-4-[methyl-(1-phenylpiperidin-3-yl)amino]-3-nitrobenzamide
CID 133316001

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde (CID 62545366) is 4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde is CN1CCCC(N(C)c2ccc(C=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde?
The InChIKey is UEPICOWGYSDCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-15-7-3-4-12(9-15)16(2)13-6-5-11(10-18)8-14(13)17(19)20/h5-6,8,10,12H,3-4,7,9H2,1-2H3.
What are the key properties of 4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde?
4-[methyl-(1-methylpiperidin-3-yl)amino]-3-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 4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde is sourced from PubChem (CID 62545366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).