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

C14H19NO — CID 97294022

IUPAC3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde
SMILESC[C@H]1CCCCN1Cc1cccc(C=O)c1
InChIInChI=1S/C14H19NO/c1-12-5-2-3-8-15(12)10-13-6-4-7-14(9-13)11-16/h4,6-7,9,11-12H,2-3,5,8,10H2,1H3/t12-/m0/s1
InChIKeyLFKSENBXQNHAGH-LBPRGKRZSA-N
MW217.31 g/mol
LogP2.87
Rot. Bonds3

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

3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde (PubChem CID 97294022) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde
PubChem CID97294022
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde
SMILESC[C@H]1CCCCN1Cc1cccc(C=O)c1
InChIInChI=1S/C14H19NO/c1-12-5-2-3-8-15(12)10-13-6-4-7-14(9-13)11-16/h4,6-7,9,11-12H,2-3,5,8,10H2,1H3/t12-/m0/s1
InChIKeyLFKSENBXQNHAGH-LBPRGKRZSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde?
The IUPAC name of 3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde (CID 97294022) is 3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde.
What is the SMILES notation for 3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde?
The canonical SMILES for 3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde is C[C@H]1CCCCN1Cc1cccc(C=O)c1.
What is the InChIKey of 3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde?
The InChIKey is LFKSENBXQNHAGH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO/c1-12-5-2-3-8-15(12)10-13-6-4-7-14(9-13)11-16/h4,6-7,9,11-12H,2-3,5,8,10H2,1H3/t12-/m0/s1.
What are the key properties of 3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde?
3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde has a molecular weight of 217.31 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-methylpiperidin-1-yl]methyl]benzaldehyde is sourced from PubChem (CID 97294022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).