2-[hydroxy(piperidin-3-yl)methyl]benzaldehyde

C13H17NO2 — CID 115031452

IUPAC2-[hydroxy(piperidin-3-yl)methyl]benzaldehyde
SMILESO=Cc1ccccc1C(O)C1CCCNC1
InChIInChI=1S/C13H17NO2/c15-9-11-4-1-2-6-12(11)13(16)10-5-3-7-14-8-10/h1-2,4,6,9-10,13-14,16H,3,5,7-8H2
InChIKeyAGUBIFCXYREPEX-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.53
Rot. Bonds3

About 2-[hydroxy(piperidin-3-yl)methyl]benzaldehyde

2-[hydroxy(piperidin-3-yl)methyl]benzaldehyde (PubChem CID 115031452) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[hydroxy(piperidin-3-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name2-[hydroxy(piperidin-3-yl)methyl]benzaldehyde
PubChem CID115031452
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-[hydroxy(piperidin-3-yl)methyl]benzaldehyde
SMILESO=Cc1ccccc1C(O)C1CCCNC1
InChIInChI=1S/C13H17NO2/c15-9-11-4-1-2-6-12(11)13(16)10-5-3-7-14-8-10/h1-2,4,6,9-10,13-14,16H,3,5,7-8H2
InChIKeyAGUBIFCXYREPEX-UHFFFAOYSA-N
XLogP1.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(aminomethyl)phenyl]-piperidin-3-ylmethanol
CID 115032227
(R)-phenyl-[(3S)-piperidin-3-yl]methanol
CID 39238461
piperidin-3-yl-(2-propan-2-yloxyphenyl)methanol
CID 80559408
2-(2-methylphenyl)-2-piperidin-3-ylacetaldehyde
CID 105471536
(4-methylphenyl)-piperidin-3-ylmethanol
CID 43146496
(4-fluoro-2-methylphenyl)-piperidin-3-ylmethanol
CID 80560290
(3-chlorophenyl)-[(3R)-piperidin-3-yl]methanol
CID 67190676
2-[cyclopropyl(fluoro)methyl]benzaldehyde
CID 115015123
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-3-ylmethanol
CID 43330491
cyclopentyl(piperidin-3-yl)methanol
CID 80560291
[2-(2-aminoethyl)phenyl]-pyrrolidin-3-ylmethanol
CID 115032230
piperidin-3-ylmethanediol
CID 5231808

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(piperidin-3-yl)methyl]benzaldehyde?
The IUPAC name of 2-[hydroxy(piperidin-3-yl)methyl]benzaldehyde (CID 115031452) is 2-[hydroxy(piperidin-3-yl)methyl]benzaldehyde.
What is the SMILES notation for 2-[hydroxy(piperidin-3-yl)methyl]benzaldehyde?
The canonical SMILES for 2-[hydroxy(piperidin-3-yl)methyl]benzaldehyde is O=Cc1ccccc1C(O)C1CCCNC1.
What is the InChIKey of 2-[hydroxy(piperidin-3-yl)methyl]benzaldehyde?
The InChIKey is AGUBIFCXYREPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-9-11-4-1-2-6-12(11)13(16)10-5-3-7-14-8-10/h1-2,4,6,9-10,13-14,16H,3,5,7-8H2.
What are the key properties of 2-[hydroxy(piperidin-3-yl)methyl]benzaldehyde?
2-[hydroxy(piperidin-3-yl)methyl]benzaldehyde has a molecular weight of 219.28 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(piperidin-3-yl)methyl]benzaldehyde is sourced from PubChem (CID 115031452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).