2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal

C12H21NO — CID 117266767

IUPAC2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal
SMILESC=C(C=O)CC1CCN(C(C)C)CC1
InChIInChI=1S/C12H21NO/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h9-10,12H,3-8H2,1-2H3
InChIKeyWSPDQOGPPRQJIB-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.25
Rot. Bonds4

About 2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal

2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal (PubChem CID 117266767) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal.

Molecular Properties

Compound Name2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal
PubChem CID117266767
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal
SMILESC=C(C=O)CC1CCN(C(C)C)CC1
InChIInChI=1S/C12H21NO/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h9-10,12H,3-8H2,1-2H3
InChIKeyWSPDQOGPPRQJIB-UHFFFAOYSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-propan-2-ylpiperidin-4-yl)prop-1-ene-2-sulfonyl chloride
CID 117266527
3-(1-propan-2-ylpiperidin-4-yl)propanal
CID 83906803
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
1-(6-propan-2-yl-2,6-diazaspiro[3.3]heptan-2-yl)-2-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 177010419
2-(1-propan-2-ylpyrrolidin-3-yl)acetaldehyde
CID 84763666
2-(1-propan-2-ylpiperidin-4-yl)ethanimidamide
CID 130787512
(Z)-5-(1-propan-2-ylpiperidin-4-yl)pent-3-enal
CID 117267482
4-(1-propan-2-ylpiperidin-4-yl)but-2-ynal
CID 117265471
methane;1-propan-2-ylpiperidin-4-ol
CID 158347030
1-propan-2-yl-4-[(1-prop-1-en-2-ylpiperidin-4-yl)methyl]piperazine
CID 167125945
3-(1-propan-2-ylazepan-4-yl)propan-1-ol
CID 146561520

Frequently Asked Questions

What is the IUPAC name of 2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal?
The IUPAC name of 2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal (CID 117266767) is 2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal.
What is the SMILES notation for 2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal?
The canonical SMILES for 2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal is C=C(C=O)CC1CCN(C(C)C)CC1.
What is the InChIKey of 2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal?
The InChIKey is WSPDQOGPPRQJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal?
2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal has a molecular weight of 195.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propan-2-ylpiperidin-4-yl)methyl]prop-2-enal is sourced from PubChem (CID 117266767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).