2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one

C17H32N2O — CID 81474487

IUPAC2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(CN2CC(C)C(N(C)C)C2)C1
InChIInChI=1S/C17H32N2O/c1-5-6-14-7-8-17(20)15(9-14)11-19-10-13(2)16(12-19)18(3)4/h13-16H,5-12H2,1-4H3
InChIKeyNATMUIVMNDSBSB-UHFFFAOYSA-N
MW280.46 g/mol
LogP2.65
Rot. Bonds5

About 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one

2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one (PubChem CID 81474487) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one.

Molecular Properties

Compound Name2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one
PubChem CID81474487
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(CN2CC(C)C(N(C)C)C2)C1
InChIInChI=1S/C17H32N2O/c1-5-6-14-7-8-17(20)15(9-14)11-19-10-13(2)16(12-19)18(3)4/h13-16H,5-12H2,1-4H3
InChIKeyNATMUIVMNDSBSB-UHFFFAOYSA-N
XLogP2.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one?
The IUPAC name of 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one (CID 81474487) is 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one.
What is the SMILES notation for 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one?
The canonical SMILES for 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one is CCCC1CCC(=O)C(CN2CC(C)C(N(C)C)C2)C1.
What is the InChIKey of 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one?
The InChIKey is NATMUIVMNDSBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-5-6-14-7-8-17(20)15(9-14)11-19-10-13(2)16(12-19)18(3)4/h13-16H,5-12H2,1-4H3.
What are the key properties of 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one?
2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one has a molecular weight of 280.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-4-propylcyclohexan-1-one is sourced from PubChem (CID 81474487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).