[1-(dimethylamino)-4-methylcyclohexyl]-(oxan-4-yl)methanone

C15H27NO2 — CID 79066312

IUPAC[1-(dimethylamino)-4-methylcyclohexyl]-(oxan-4-yl)methanone
SMILESCC1CCC(C(=O)C2CCOCC2)(N(C)C)CC1
InChIInChI=1S/C15H27NO2/c1-12-4-8-15(9-5-12,16(2)3)14(17)13-6-10-18-11-7-13/h12-13H,4-11H2,1-3H3
InChIKeySJKDOKNNTLMCKS-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.49
Rot. Bonds3

About [1-(dimethylamino)-4-methylcyclohexyl]-(oxan-4-yl)methanone

[1-(dimethylamino)-4-methylcyclohexyl]-(oxan-4-yl)methanone (PubChem CID 79066312) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is [1-(dimethylamino)-4-methylcyclohexyl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[1-(dimethylamino)-4-methylcyclohexyl]-(oxan-4-yl)methanone
PubChem CID79066312
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name[1-(dimethylamino)-4-methylcyclohexyl]-(oxan-4-yl)methanone
SMILESCC1CCC(C(=O)C2CCOCC2)(N(C)C)CC1
InChIInChI=1S/C15H27NO2/c1-12-4-8-15(9-5-12,16(2)3)14(17)13-6-10-18-11-7-13/h12-13H,4-11H2,1-3H3
InChIKeySJKDOKNNTLMCKS-UHFFFAOYSA-N
XLogP2.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-4-methylcyclohexyl]-(oxan-4-yl)methanone?
The IUPAC name of [1-(dimethylamino)-4-methylcyclohexyl]-(oxan-4-yl)methanone (CID 79066312) is [1-(dimethylamino)-4-methylcyclohexyl]-(oxan-4-yl)methanone.
What is the SMILES notation for [1-(dimethylamino)-4-methylcyclohexyl]-(oxan-4-yl)methanone?
The canonical SMILES for [1-(dimethylamino)-4-methylcyclohexyl]-(oxan-4-yl)methanone is CC1CCC(C(=O)C2CCOCC2)(N(C)C)CC1.
What is the InChIKey of [1-(dimethylamino)-4-methylcyclohexyl]-(oxan-4-yl)methanone?
The InChIKey is SJKDOKNNTLMCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-12-4-8-15(9-5-12,16(2)3)14(17)13-6-10-18-11-7-13/h12-13H,4-11H2,1-3H3.
What are the key properties of [1-(dimethylamino)-4-methylcyclohexyl]-(oxan-4-yl)methanone?
[1-(dimethylamino)-4-methylcyclohexyl]-(oxan-4-yl)methanone has a molecular weight of 253.39 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-4-methylcyclohexyl]-(oxan-4-yl)methanone is sourced from PubChem (CID 79066312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).