1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde

C13H25NO3 — CID 107264386

IUPAC1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde
SMILESCCCCOCC(O)CN1CCC(C=O)CC1
InChIInChI=1S/C13H25NO3/c1-2-3-8-17-11-13(16)9-14-6-4-12(10-15)5-7-14/h10,12-13,16H,2-9,11H2,1H3
InChIKeyFQYDPUIXRDCRHM-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.07
Rot. Bonds8

About 1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde

1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde (PubChem CID 107264386) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde
PubChem CID107264386
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde
SMILESCCCCOCC(O)CN1CCC(C=O)CC1
InChIInChI=1S/C13H25NO3/c1-2-3-8-17-11-13(16)9-14-6-4-12(10-15)5-7-14/h10,12-13,16H,2-9,11H2,1H3
InChIKeyFQYDPUIXRDCRHM-UHFFFAOYSA-N
XLogP1.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-3-methoxypropyl)piperidine-4-carbaldehyde
CID 63928651
1-butoxy-3-[4-(1-hydroxyethyl)piperidin-1-yl]propan-2-ol
CID 107264000
1-butoxy-3-(4-propylpiperazin-1-yl)propan-2-ol
CID 107263711
1-octoxy-3-piperidin-1-ylpropan-2-ol
CID 566865
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol
CID 107263746
1-(3-butoxy-2-hydroxypropyl)piperidine-2-carbaldehyde
CID 107264385
1-butoxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16958263
1-butoxy-3-(1,1-dioxo-1,4-thiazepan-4-yl)propan-2-ol
CID 107271874
1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol
CID 107264166
2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid
CID 107263568
1-(3-amino-4-methylpyrrolidin-1-yl)-3-butoxypropan-2-ol
CID 107264251
1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol
CID 107264245

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde?
The IUPAC name of 1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde (CID 107264386) is 1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde is CCCCOCC(O)CN1CCC(C=O)CC1.
What is the InChIKey of 1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde?
The InChIKey is FQYDPUIXRDCRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-2-3-8-17-11-13(16)9-14-6-4-12(10-15)5-7-14/h10,12-13,16H,2-9,11H2,1H3.
What are the key properties of 1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde?
1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde has a molecular weight of 243.35 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-2-hydroxypropyl)piperidine-4-carbaldehyde is sourced from PubChem (CID 107264386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).