2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,5-dimethylcyclohexan-1-one

C15H28N2O — CID 64737576

IUPAC2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,5-dimethylcyclohexan-1-one
SMILESCC1CC(=O)C(CN2CCC(N(C)C)C2)C(C)C1
InChIInChI=1S/C15H28N2O/c1-11-7-12(2)14(15(18)8-11)10-17-6-5-13(9-17)16(3)4/h11-14H,5-10H2,1-4H3
InChIKeyBIYQZYIFHBTCCK-UHFFFAOYSA-N
MW252.40 g/mol
LogP1.87
Rot. Bonds3

About 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,5-dimethylcyclohexan-1-one

2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,5-dimethylcyclohexan-1-one (PubChem CID 64737576) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,5-dimethylcyclohexan-1-one
PubChem CID64737576
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,5-dimethylcyclohexan-1-one
SMILESCC1CC(=O)C(CN2CCC(N(C)C)C2)C(C)C1
InChIInChI=1S/C15H28N2O/c1-11-7-12(2)14(15(18)8-11)10-17-6-5-13(9-17)16(3)4/h11-14H,5-10H2,1-4H3
InChIKeyBIYQZYIFHBTCCK-UHFFFAOYSA-N
XLogP1.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,5-dimethylcyclohexan-1-one (CID 64737576) is 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,5-dimethylcyclohexan-1-one is CC1CC(=O)C(CN2CCC(N(C)C)C2)C(C)C1.
What is the InChIKey of 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,5-dimethylcyclohexan-1-one?
The InChIKey is BIYQZYIFHBTCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-11-7-12(2)14(15(18)8-11)10-17-6-5-13(9-17)16(3)4/h11-14H,5-10H2,1-4H3.
What are the key properties of 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,5-dimethylcyclohexan-1-one?
2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,5-dimethylcyclohexan-1-one has a molecular weight of 252.40 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 64737576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).