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

C14H19NO — CID 97294025

IUPAC4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde
SMILESC[C@@H]1CCCN(Cc2ccc(C=O)cc2)C1
InChIInChI=1S/C14H19NO/c1-12-3-2-8-15(9-12)10-13-4-6-14(11-16)7-5-13/h4-7,11-12H,2-3,8-10H2,1H3/t12-/m1/s1
InChIKeySNIOBGRBIBSYSZ-GFCCVEGCSA-N
MW217.31 g/mol
LogP2.73
Rot. Bonds3

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

4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde (PubChem CID 97294025) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde
PubChem CID97294025
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde
SMILESC[C@@H]1CCCN(Cc2ccc(C=O)cc2)C1
InChIInChI=1S/C14H19NO/c1-12-3-2-8-15(9-12)10-13-4-6-14(11-16)7-5-13/h4-7,11-12H,2-3,8-10H2,1H3/t12-/m1/s1
InChIKeySNIOBGRBIBSYSZ-GFCCVEGCSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294026
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 51531591
(3R)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 51531587
4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline
CID 28720719
1-benzyl-3-methylpiperidine
CID 2794856
(3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine
CID 158164357
1-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]ethanone
CID 142372799
3-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 58659547
4-[(3-methylpiperidin-1-yl)methyl]pyridine
CID 121401070
2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile
CID 82135670
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde
CID 154202644

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde?
The IUPAC name of 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde (CID 97294025) is 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde?
The canonical SMILES for 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde is C[C@@H]1CCCN(Cc2ccc(C=O)cc2)C1.
What is the InChIKey of 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde?
The InChIKey is SNIOBGRBIBSYSZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO/c1-12-3-2-8-15(9-12)10-13-4-6-14(11-16)7-5-13/h4-7,11-12H,2-3,8-10H2,1H3/t12-/m1/s1.
What are the key properties of 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde?
4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde has a molecular weight of 217.31 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde is sourced from PubChem (CID 97294025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).