4-chloro-3-methyl-1-(oxan-4-ylmethyl)piperidine

C12H22ClNO — CID 114682309

IUPAC4-chloro-3-methyl-1-(oxan-4-ylmethyl)piperidine
SMILESCC1CN(CC2CCOCC2)CCC1Cl
InChIInChI=1S/C12H22ClNO/c1-10-8-14(5-2-12(10)13)9-11-3-6-15-7-4-11/h10-12H,2-9H2,1H3
InChIKeyDUVNTJINAYQJAV-UHFFFAOYSA-N
MW231.77 g/mol
LogP2.36
Rot. Bonds2

About 4-chloro-3-methyl-1-(oxan-4-ylmethyl)piperidine

4-chloro-3-methyl-1-(oxan-4-ylmethyl)piperidine (PubChem CID 114682309) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-(oxan-4-ylmethyl)piperidine.

Molecular Properties

Compound Name4-chloro-3-methyl-1-(oxan-4-ylmethyl)piperidine
PubChem CID114682309
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name4-chloro-3-methyl-1-(oxan-4-ylmethyl)piperidine
SMILESCC1CN(CC2CCOCC2)CCC1Cl
InChIInChI=1S/C12H22ClNO/c1-10-8-14(5-2-12(10)13)9-11-3-6-15-7-4-11/h10-12H,2-9H2,1H3
InChIKeyDUVNTJINAYQJAV-UHFFFAOYSA-N
XLogP2.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-(oxan-4-ylmethyl)piperidine?
The IUPAC name of 4-chloro-3-methyl-1-(oxan-4-ylmethyl)piperidine (CID 114682309) is 4-chloro-3-methyl-1-(oxan-4-ylmethyl)piperidine.
What is the SMILES notation for 4-chloro-3-methyl-1-(oxan-4-ylmethyl)piperidine?
The canonical SMILES for 4-chloro-3-methyl-1-(oxan-4-ylmethyl)piperidine is CC1CN(CC2CCOCC2)CCC1Cl.
What is the InChIKey of 4-chloro-3-methyl-1-(oxan-4-ylmethyl)piperidine?
The InChIKey is DUVNTJINAYQJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-10-8-14(5-2-12(10)13)9-11-3-6-15-7-4-11/h10-12H,2-9H2,1H3.
What are the key properties of 4-chloro-3-methyl-1-(oxan-4-ylmethyl)piperidine?
4-chloro-3-methyl-1-(oxan-4-ylmethyl)piperidine has a molecular weight of 231.77 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-(oxan-4-ylmethyl)piperidine is sourced from PubChem (CID 114682309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).