4-(1-propan-2-ylpiperidin-4-yl)but-2-ynal

C12H19NO — CID 117265471

IUPAC4-(1-propan-2-ylpiperidin-4-yl)but-2-ynal
SMILESCC(C)N1CCC(CC#CC=O)CC1
InChIInChI=1S/C12H19NO/c1-11(2)13-8-6-12(7-9-13)5-3-4-10-14/h10-12H,5-9H2,1-2H3
InChIKeyVUHOCWIRVNMSRU-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.70
Rot. Bonds2

About 4-(1-propan-2-ylpiperidin-4-yl)but-2-ynal

4-(1-propan-2-ylpiperidin-4-yl)but-2-ynal (PubChem CID 117265471) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 4-(1-propan-2-ylpiperidin-4-yl)but-2-ynal.

Molecular Properties

Compound Name4-(1-propan-2-ylpiperidin-4-yl)but-2-ynal
PubChem CID117265471
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name4-(1-propan-2-ylpiperidin-4-yl)but-2-ynal
SMILESCC(C)N1CCC(CC#CC=O)CC1
InChIInChI=1S/C12H19NO/c1-11(2)13-8-6-12(7-9-13)5-3-4-10-14/h10-12H,5-9H2,1-2H3
InChIKeyVUHOCWIRVNMSRU-UHFFFAOYSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1-propan-2-ylpiperidin-4-yl)but-2-ynal 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

4-(1-propan-2-ylpiperidin-4-yl)but-2-yn-1-ol
CID 117265380
4-(3-isocyanatoprop-2-ynyl)-1-propan-2-ylpiperidine
CID 117264895
3-(1-propan-2-ylpiperidin-4-yl)propanal
CID 83906803
2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal
CID 117266767
2-(1-propan-2-ylpyrrolidin-3-yl)acetaldehyde
CID 84763666
(Z)-5-(1-propan-2-ylpiperidin-4-yl)pent-3-enal
CID 117267482
ethane;1-(4-ethylpiperidin-1-yl)-2-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 176984732
methyl 2-(1-propan-2-ylazepan-4-yl)acetate
CID 174154196
N-(methylsulfonimidoyl)-1-(1-propan-2-ylpiperidin-4-yl)methanamine
CID 166562016
3-(1-propan-2-ylpiperidin-4-yl)prop-1-ene-2-sulfonyl chloride
CID 117266527
1-propan-2-yl-4-(1-propan-2-ylpiperidin-4-yl)piperidine
CID 59059970
deca-1,3,5,7,9-pentayne;4-ethyl-1-propan-2-ylpiperidine
CID 167581175

Frequently Asked Questions

What is the IUPAC name of 4-(1-propan-2-ylpiperidin-4-yl)but-2-ynal?
The IUPAC name of 4-(1-propan-2-ylpiperidin-4-yl)but-2-ynal (CID 117265471) is 4-(1-propan-2-ylpiperidin-4-yl)but-2-ynal.
What is the SMILES notation for 4-(1-propan-2-ylpiperidin-4-yl)but-2-ynal?
The canonical SMILES for 4-(1-propan-2-ylpiperidin-4-yl)but-2-ynal is CC(C)N1CCC(CC#CC=O)CC1.
What is the InChIKey of 4-(1-propan-2-ylpiperidin-4-yl)but-2-ynal?
The InChIKey is VUHOCWIRVNMSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-11(2)13-8-6-12(7-9-13)5-3-4-10-14/h10-12H,5-9H2,1-2H3.
What are the key properties of 4-(1-propan-2-ylpiperidin-4-yl)but-2-ynal?
4-(1-propan-2-ylpiperidin-4-yl)but-2-ynal has a molecular weight of 193.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-propan-2-ylpiperidin-4-yl)but-2-ynal is sourced from PubChem (CID 117265471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).