1-benzyl-3-methylpiperidine-2-carbaldehyde

C14H19NO — CID 100994967

IUPAC1-benzyl-3-methylpiperidine-2-carbaldehyde
SMILESCC1CCCN(Cc2ccccc2)C1C=O
InChIInChI=1S/C14H19NO/c1-12-6-5-9-15(14(12)11-16)10-13-7-3-2-4-8-13/h2-4,7-8,11-12,14H,5-6,9-10H2,1H3
InChIKeyWDPUYYMZKFKXRP-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.49
Rot. Bonds3

About 1-benzyl-3-methylpiperidine-2-carbaldehyde

1-benzyl-3-methylpiperidine-2-carbaldehyde (PubChem CID 100994967) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-benzyl-3-methylpiperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-3-methylpiperidine-2-carbaldehyde
PubChem CID100994967
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-benzyl-3-methylpiperidine-2-carbaldehyde
SMILESCC1CCCN(Cc2ccccc2)C1C=O
InChIInChI=1S/C14H19NO/c1-12-6-5-9-15(14(12)11-16)10-13-7-3-2-4-8-13/h2-4,7-8,11-12,14H,5-6,9-10H2,1H3
InChIKeyWDPUYYMZKFKXRP-UHFFFAOYSA-N
XLogP2.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-methylpiperidine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate
CID 10610504
1-benzyl-N-methylpyrrolidin-2-amine;hydrochloride
CID 172758906
3-methyl-1-(1-phenylethyl)piperidine-2-carbaldehyde
CID 100994968
[(2S)-1-benzylpyrrolidin-2-yl]methanamine;hydrochloride
CID 22856183
(2S)-1-benzyl-2-(dimethoxymethyl)pyrrolidine
CID 11715624
1-benzyl-2-[(E)-2-phenylethenyl]pyrrolidine
CID 10563534
(2R,3R,5R)-5-acetyl-1-benzyl-3-methylpyrrolidine-2-carbaldehyde
CID 59910953
1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane
CID 123575402
(1-benzylpyrrolidin-2-yl)methanediol;hydrochloride
CID 22235333
(2S)-1-(2-phenylethyl)pyrrolidine-2-carbaldehyde
CID 89344949
[4-[(2,3-dimethylpiperidin-1-yl)methyl]phenyl]methanol
CID 112631290
1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 70799307

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methylpiperidine-2-carbaldehyde?
The IUPAC name of 1-benzyl-3-methylpiperidine-2-carbaldehyde (CID 100994967) is 1-benzyl-3-methylpiperidine-2-carbaldehyde.
What is the SMILES notation for 1-benzyl-3-methylpiperidine-2-carbaldehyde?
The canonical SMILES for 1-benzyl-3-methylpiperidine-2-carbaldehyde is CC1CCCN(Cc2ccccc2)C1C=O.
What is the InChIKey of 1-benzyl-3-methylpiperidine-2-carbaldehyde?
The InChIKey is WDPUYYMZKFKXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-12-6-5-9-15(14(12)11-16)10-13-7-3-2-4-8-13/h2-4,7-8,11-12,14H,5-6,9-10H2,1H3.
What are the key properties of 1-benzyl-3-methylpiperidine-2-carbaldehyde?
1-benzyl-3-methylpiperidine-2-carbaldehyde has a molecular weight of 217.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylpiperidine-2-carbaldehyde is sourced from PubChem (CID 100994967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).