(2E)-3-[[4-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]penta-2,4-dienal

C12H20N2O2 — CID 155239650

IUPAC(2E)-3-[[4-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]penta-2,4-dienal
SMILESC=C/C(=C\C=O)CN1CCC(O)(CN)CC1
InChIInChI=1S/C12H20N2O2/c1-2-11(3-8-15)9-14-6-4-12(16,10-13)5-7-14/h2-3,8,16H,1,4-7,9-10,13H2/b11-3+
InChIKeyHLFJROBGJASUMW-QDEBKDIKSA-N
MW224.30 g/mol
LogP0.08
Rot. Bonds5

About (2E)-3-[[4-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]penta-2,4-dienal

(2E)-3-[[4-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]penta-2,4-dienal (PubChem CID 155239650) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2E)-3-[[4-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]penta-2,4-dienal.

Molecular Properties

Compound Name(2E)-3-[[4-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]penta-2,4-dienal
PubChem CID155239650
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name(2E)-3-[[4-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]penta-2,4-dienal
SMILESC=C/C(=C\C=O)CN1CCC(O)(CN)CC1
InChIInChI=1S/C12H20N2O2/c1-2-11(3-8-15)9-14-6-4-12(16,10-13)5-7-14/h2-3,8,16H,1,4-7,9-10,13H2/b11-3+
InChIKeyHLFJROBGJASUMW-QDEBKDIKSA-N
XLogP0.08
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E)-3-[[4-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]penta-2,4-dienal with MolForge

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Related Compounds

tert-butyl N-[[1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 145418548
1-[(E)-2-ethenylbut-2-enyl]-4-(methylaminomethyl)piperidin-4-ol
CID 145044372
2-[1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidin-4-yl]acetamide
CID 142018553
3-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]propanenitrile
CID 131034547
4-(aminomethyl)-1-(3-methylbutyl)piperidin-4-ol
CID 82282305
1-(2-ethenylpenta-2,4-dienyl)-4-methylpiperazine
CID 123499743
(3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one
CID 143710844
4-ethyl-1-propylpiperidin-4-ol
CID 60895499
ethane;1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]piperidine
CID 166529175
4-(aminomethyl)-1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 82298989
4-(aminomethyl)-1-benzylpiperidin-4-ol;hydrochloride
CID 122236517
[1-[(2E)-2,4-dimethylhepta-2,6-dienyl]-4-fluoropiperidin-4-yl]methanamine
CID 143387135

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[[4-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]penta-2,4-dienal?
The IUPAC name of (2E)-3-[[4-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]penta-2,4-dienal (CID 155239650) is (2E)-3-[[4-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]penta-2,4-dienal.
What is the SMILES notation for (2E)-3-[[4-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]penta-2,4-dienal?
The canonical SMILES for (2E)-3-[[4-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]penta-2,4-dienal is C=C/C(=C\C=O)CN1CCC(O)(CN)CC1.
What is the InChIKey of (2E)-3-[[4-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]penta-2,4-dienal?
The InChIKey is HLFJROBGJASUMW-QDEBKDIKSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-2-11(3-8-15)9-14-6-4-12(16,10-13)5-7-14/h2-3,8,16H,1,4-7,9-10,13H2/b11-3+.
What are the key properties of (2E)-3-[[4-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]penta-2,4-dienal?
(2E)-3-[[4-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]penta-2,4-dienal has a molecular weight of 224.30 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[[4-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]penta-2,4-dienal is sourced from PubChem (CID 155239650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).