2-methyl-4-[3-(1-methylpiperidin-4-yl)propylamino]benzaldehyde

C17H26N2O — CID 87259784

IUPAC2-methyl-4-[3-(1-methylpiperidin-4-yl)propylamino]benzaldehyde
SMILESCc1cc(NCCCC2CCN(C)CC2)ccc1C=O
InChIInChI=1S/C17H26N2O/c1-14-12-17(6-5-16(14)13-20)18-9-3-4-15-7-10-19(2)11-8-15/h5-6,12-13,15,18H,3-4,7-11H2,1-2H3
InChIKeyGFLAHZPWRMJBES-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.34
Rot. Bonds6

About 2-methyl-4-[3-(1-methylpiperidin-4-yl)propylamino]benzaldehyde

2-methyl-4-[3-(1-methylpiperidin-4-yl)propylamino]benzaldehyde (PubChem CID 87259784) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-methyl-4-[3-(1-methylpiperidin-4-yl)propylamino]benzaldehyde.

Molecular Properties

Compound Name2-methyl-4-[3-(1-methylpiperidin-4-yl)propylamino]benzaldehyde
PubChem CID87259784
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-methyl-4-[3-(1-methylpiperidin-4-yl)propylamino]benzaldehyde
SMILESCc1cc(NCCCC2CCN(C)CC2)ccc1C=O
InChIInChI=1S/C17H26N2O/c1-14-12-17(6-5-16(14)13-20)18-9-3-4-15-7-10-19(2)11-8-15/h5-6,12-13,15,18H,3-4,7-11H2,1-2H3
InChIKeyGFLAHZPWRMJBES-UHFFFAOYSA-N
XLogP3.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzaldehyde
CID 55171627
2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515849
2-methyl-4-(2-phenoxyethylamino)benzaldehyde
CID 154188112
4-[3-[1-(5-tert-butyl-2-pyridinyl)piperidin-4-yl]propoxy]-2-methylbenzaldehyde
CID 143923505
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline
CID 114516123
5-(6-methoxy-1H-benzimidazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 24804548
3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 99971355
3,4-dimethyl-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride
CID 18538584
N-methyl-4-[2-(1-methylpiperidin-4-yl)ethylamino]pyridine-2-carboxamide
CID 114516067
2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline
CID 114516044
4-[4-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]butyl]-2-methylbenzaldehyde
CID 143923494
methyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate
CID 68657468

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(1-methylpiperidin-4-yl)propylamino]benzaldehyde?
The IUPAC name of 2-methyl-4-[3-(1-methylpiperidin-4-yl)propylamino]benzaldehyde (CID 87259784) is 2-methyl-4-[3-(1-methylpiperidin-4-yl)propylamino]benzaldehyde.
What is the SMILES notation for 2-methyl-4-[3-(1-methylpiperidin-4-yl)propylamino]benzaldehyde?
The canonical SMILES for 2-methyl-4-[3-(1-methylpiperidin-4-yl)propylamino]benzaldehyde is Cc1cc(NCCCC2CCN(C)CC2)ccc1C=O.
What is the InChIKey of 2-methyl-4-[3-(1-methylpiperidin-4-yl)propylamino]benzaldehyde?
The InChIKey is GFLAHZPWRMJBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14-12-17(6-5-16(14)13-20)18-9-3-4-15-7-10-19(2)11-8-15/h5-6,12-13,15,18H,3-4,7-11H2,1-2H3.
What are the key properties of 2-methyl-4-[3-(1-methylpiperidin-4-yl)propylamino]benzaldehyde?
2-methyl-4-[3-(1-methylpiperidin-4-yl)propylamino]benzaldehyde has a molecular weight of 274.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(1-methylpiperidin-4-yl)propylamino]benzaldehyde is sourced from PubChem (CID 87259784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).