4-(1-methylpiperidin-4-yl)butanal

C10H19NO — CID 87601530

IUPAC4-(1-methylpiperidin-4-yl)butanal
SMILESCN1CCC(CCCC=O)CC1
InChIInChI=1S/C10H19NO/c1-11-7-5-10(6-8-11)4-2-3-9-12/h9-10H,2-8H2,1H3
InChIKeySHWNMQLSXXZEAC-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.70
Rot. Bonds4

About 4-(1-methylpiperidin-4-yl)butanal

4-(1-methylpiperidin-4-yl)butanal (PubChem CID 87601530) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 4-(1-methylpiperidin-4-yl)butanal.

Molecular Properties

Compound Name4-(1-methylpiperidin-4-yl)butanal
PubChem CID87601530
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name4-(1-methylpiperidin-4-yl)butanal
SMILESCN1CCC(CCCC=O)CC1
InChIInChI=1S/C10H19NO/c1-11-7-5-10(6-8-11)4-2-3-9-12/h9-10H,2-8H2,1H3
InChIKeySHWNMQLSXXZEAC-UHFFFAOYSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpiperidin-4-yl)butanal?
The IUPAC name of 4-(1-methylpiperidin-4-yl)butanal (CID 87601530) is 4-(1-methylpiperidin-4-yl)butanal.
What is the SMILES notation for 4-(1-methylpiperidin-4-yl)butanal?
The canonical SMILES for 4-(1-methylpiperidin-4-yl)butanal is CN1CCC(CCCC=O)CC1.
What is the InChIKey of 4-(1-methylpiperidin-4-yl)butanal?
The InChIKey is SHWNMQLSXXZEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-11-7-5-10(6-8-11)4-2-3-9-12/h9-10H,2-8H2,1H3.
What are the key properties of 4-(1-methylpiperidin-4-yl)butanal?
4-(1-methylpiperidin-4-yl)butanal has a molecular weight of 169.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpiperidin-4-yl)butanal is sourced from PubChem (CID 87601530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).