3-methylidene-2-propoxypiperidine

C9H17NO — CID 91408185

IUPAC3-methylidene-2-propoxypiperidine
SMILESC=C1CCCNC1OCCC
InChIInChI=1S/C9H17NO/c1-3-7-11-9-8(2)5-4-6-10-9/h9-10H,2-7H2,1H3
InChIKeySPXQDOKLJQEKBY-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.68
Rot. Bonds3

About 3-methylidene-2-propoxypiperidine

3-methylidene-2-propoxypiperidine (PubChem CID 91408185) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-methylidene-2-propoxypiperidine.

Molecular Properties

Compound Name3-methylidene-2-propoxypiperidine
PubChem CID91408185
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-methylidene-2-propoxypiperidine
SMILESC=C1CCCNC1OCCC
InChIInChI=1S/C9H17NO/c1-3-7-11-9-8(2)5-4-6-10-9/h9-10H,2-7H2,1H3
InChIKeySPXQDOKLJQEKBY-UHFFFAOYSA-N
XLogP1.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2-propoxypiperidine?
The IUPAC name of 3-methylidene-2-propoxypiperidine (CID 91408185) is 3-methylidene-2-propoxypiperidine.
What is the SMILES notation for 3-methylidene-2-propoxypiperidine?
The canonical SMILES for 3-methylidene-2-propoxypiperidine is C=C1CCCNC1OCCC.
What is the InChIKey of 3-methylidene-2-propoxypiperidine?
The InChIKey is SPXQDOKLJQEKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-3-7-11-9-8(2)5-4-6-10-9/h9-10H,2-7H2,1H3.
What are the key properties of 3-methylidene-2-propoxypiperidine?
3-methylidene-2-propoxypiperidine has a molecular weight of 155.24 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2-propoxypiperidine is sourced from PubChem (CID 91408185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).