3-(4-aminophenyl)-1,2-dimethylpiperazine-2-carbaldehyde

C13H19N3O — CID 174604206

IUPAC3-(4-aminophenyl)-1,2-dimethylpiperazine-2-carbaldehyde
SMILESCN1CCNC(c2ccc(N)cc2)C1(C)C=O
InChIInChI=1S/C13H19N3O/c1-13(9-17)12(15-7-8-16(13)2)10-3-5-11(14)6-4-10/h3-6,9,12,15H,7-8,14H2,1-2H3
InChIKeyGNGUBSPHEZUFNN-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.80
Rot. Bonds2

About 3-(4-aminophenyl)-1,2-dimethylpiperazine-2-carbaldehyde

3-(4-aminophenyl)-1,2-dimethylpiperazine-2-carbaldehyde (PubChem CID 174604206) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1,2-dimethylpiperazine-2-carbaldehyde.

Molecular Properties

Compound Name3-(4-aminophenyl)-1,2-dimethylpiperazine-2-carbaldehyde
PubChem CID174604206
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name3-(4-aminophenyl)-1,2-dimethylpiperazine-2-carbaldehyde
SMILESCN1CCNC(c2ccc(N)cc2)C1(C)C=O
InChIInChI=1S/C13H19N3O/c1-13(9-17)12(15-7-8-16(13)2)10-3-5-11(14)6-4-10/h3-6,9,12,15H,7-8,14H2,1-2H3
InChIKeyGNGUBSPHEZUFNN-UHFFFAOYSA-N
XLogP0.80
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Aminophenyl)-1-(4-methylpiperazin-1-yl)ethan-1-one
CID 16773079
2-[4-(2-Piperidin-1-ylethyl)anilino]butanamide
CID 56788823
N,6-dimethyl-N-(4-methylphenyl)piperidine-2-carboxamide
CID 19848864
2-Cyclohexyl-N,N-dimethyl-2-(p-tolylamino)acetamide
CID 154630201
(2S,3S)-3-Phenyl-2-(phenylamino)butanal
CID 172564235
4-[3-[4-(Dimethylamino)phenyl]propanoyl]piperazin-2-one
CID 31097133
(2S)-N-[4-[2-(dimethylamino)ethyl]phenyl]-1-methylpiperidine-2-carboxamide
CID 126836180
2-(3-Fluoro-4-piperazin-1-ylphenyl)acetaldehyde
CID 87765798
2-(2-Fluoro-4-piperazin-1-ylphenyl)acetaldehyde
CID 87928954
2-amino-5-[3-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbut-2-enyl)anilino]piperidin-1-yl]-4-methylpentanal
CID 88130977
N-[4-[(2S)-2-amino-3-[4-(2-fluoroethyl)piperidin-1-yl]-3-oxopropyl]phenyl]formamide
CID 88144006
(R)-N-(3-(4-Amino-3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl)propionamide
CID 154618197

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1,2-dimethylpiperazine-2-carbaldehyde?
The IUPAC name of 3-(4-aminophenyl)-1,2-dimethylpiperazine-2-carbaldehyde (CID 174604206) is 3-(4-aminophenyl)-1,2-dimethylpiperazine-2-carbaldehyde.
What is the SMILES notation for 3-(4-aminophenyl)-1,2-dimethylpiperazine-2-carbaldehyde?
The canonical SMILES for 3-(4-aminophenyl)-1,2-dimethylpiperazine-2-carbaldehyde is CN1CCNC(c2ccc(N)cc2)C1(C)C=O.
What is the InChIKey of 3-(4-aminophenyl)-1,2-dimethylpiperazine-2-carbaldehyde?
The InChIKey is GNGUBSPHEZUFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-13(9-17)12(15-7-8-16(13)2)10-3-5-11(14)6-4-10/h3-6,9,12,15H,7-8,14H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)-1,2-dimethylpiperazine-2-carbaldehyde?
3-(4-aminophenyl)-1,2-dimethylpiperazine-2-carbaldehyde has a molecular weight of 233.31 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1,2-dimethylpiperazine-2-carbaldehyde is sourced from PubChem (CID 174604206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).