3-methylpiperidine;propanal

C9H19NO — CID 178176033

IUPAC3-methylpiperidine;propanal
SMILESCC1CCCNC1.CCC=O
InChIInChI=1S/C6H13N.C3H6O/c1-6-3-2-4-7-5-6;1-2-3-4/h6-7H,2-5H2,1H3;3H,2H2,1H3
InChIKeyIJQQGCNKZKPECJ-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.60
Rot. Bonds1

About 3-methylpiperidine;propanal

3-methylpiperidine;propanal (PubChem CID 178176033) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is 3-methylpiperidine;propanal.

Molecular Properties

Compound Name3-methylpiperidine;propanal
PubChem CID178176033
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Name3-methylpiperidine;propanal
SMILESCC1CCCNC1.CCC=O
InChIInChI=1S/C6H13N.C3H6O/c1-6-3-2-4-7-5-6;1-2-3-4/h6-7H,2-5H2,1H3;3H,2H2,1H3
InChIKeyIJQQGCNKZKPECJ-UHFFFAOYSA-N
XLogP1.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylpiperidine;propanal?
The IUPAC name of 3-methylpiperidine;propanal (CID 178176033) is 3-methylpiperidine;propanal.
What is the SMILES notation for 3-methylpiperidine;propanal?
The canonical SMILES for 3-methylpiperidine;propanal is CC1CCCNC1.CCC=O.
What is the InChIKey of 3-methylpiperidine;propanal?
The InChIKey is IJQQGCNKZKPECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C3H6O/c1-6-3-2-4-7-5-6;1-2-3-4/h6-7H,2-5H2,1H3;3H,2H2,1H3.
What are the key properties of 3-methylpiperidine;propanal?
3-methylpiperidine;propanal has a molecular weight of 157.26 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpiperidine;propanal is sourced from PubChem (CID 178176033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).