6-[(3-chloro-2-methylphenyl)methyl]-2-oxa-6-azaspiro[3.3]heptane

C13H16ClNO — CID 156721896

IUPAC6-[(3-chloro-2-methylphenyl)methyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCc1c(Cl)cccc1CN1CC2(COC2)C1
InChIInChI=1S/C13H16ClNO/c1-10-11(3-2-4-12(10)14)5-15-6-13(7-15)8-16-9-13/h2-4H,5-9H2,1H3
InChIKeyLYXQAJAAYXIXOI-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.48
Rot. Bonds2

About 6-[(3-chloro-2-methylphenyl)methyl]-2-oxa-6-azaspiro[3.3]heptane

6-[(3-chloro-2-methylphenyl)methyl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 156721896) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 6-[(3-chloro-2-methylphenyl)methyl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[(3-chloro-2-methylphenyl)methyl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID156721896
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name6-[(3-chloro-2-methylphenyl)methyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCc1c(Cl)cccc1CN1CC2(COC2)C1
InChIInChI=1S/C13H16ClNO/c1-10-11(3-2-4-12(10)14)5-15-6-13(7-15)8-16-9-13/h2-4H,5-9H2,1H3
InChIKeyLYXQAJAAYXIXOI-UHFFFAOYSA-N
XLogP2.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-methylphenyl)methyl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[(3-chloro-2-methylphenyl)methyl]-2-oxa-6-azaspiro[3.3]heptane (CID 156721896) is 6-[(3-chloro-2-methylphenyl)methyl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[(3-chloro-2-methylphenyl)methyl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[(3-chloro-2-methylphenyl)methyl]-2-oxa-6-azaspiro[3.3]heptane is Cc1c(Cl)cccc1CN1CC2(COC2)C1.
What is the InChIKey of 6-[(3-chloro-2-methylphenyl)methyl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is LYXQAJAAYXIXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-10-11(3-2-4-12(10)14)5-15-6-13(7-15)8-16-9-13/h2-4H,5-9H2,1H3.
What are the key properties of 6-[(3-chloro-2-methylphenyl)methyl]-2-oxa-6-azaspiro[3.3]heptane?
6-[(3-chloro-2-methylphenyl)methyl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 237.73 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-methylphenyl)methyl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 156721896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).