1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde

C14H17NO3 — CID 62655732

IUPAC1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H17NO3/c16-9-11-3-5-15(6-4-11)8-12-1-2-13-14(7-12)18-10-17-13/h1-2,7,9,11H,3-6,8,10H2
InChIKeyTWEIIOPWTNMYLB-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.83
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde

1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde (PubChem CID 62655732) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
PubChem CID62655732
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H17NO3/c16-9-11-3-5-15(6-4-11)8-12-1-2-13-14(7-12)18-10-17-13/h1-2,7,9,11H,3-6,8,10H2
InChIKeyTWEIIOPWTNMYLB-UHFFFAOYSA-N
XLogP1.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
CID 22115337
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohepta-2,4,6-triene-1-carbaldehyde
CID 174408811
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]oxolan-2-one
CID 30736250
1-(1,3-benzodioxol-5-ylmethyl)-4-pyrrolidin-2-ylpiperidine
CID 63256117
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid
CID 79609676
trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol
CID 15925791

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde (CID 62655732) is 1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde is O=CC1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde?
The InChIKey is TWEIIOPWTNMYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-9-11-3-5-15(6-4-11)8-12-1-2-13-14(7-12)18-10-17-13/h1-2,7,9,11H,3-6,8,10H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde?
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde has a molecular weight of 247.29 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde is sourced from PubChem (CID 62655732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).