2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,5-dimethylcyclohexan-1-one

C17H31NO — CID 78999204

IUPAC2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,5-dimethylcyclohexan-1-one
SMILESCC(C)CCN(CC1C(=O)CC(C)CC1C)C1CC1
InChIInChI=1S/C17H31NO/c1-12(2)7-8-18(15-5-6-15)11-16-14(4)9-13(3)10-17(16)19/h12-16H,5-11H2,1-4H3
InChIKeyVQTOWISMCLXLJM-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.75
Rot. Bonds6

About 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,5-dimethylcyclohexan-1-one

2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,5-dimethylcyclohexan-1-one (PubChem CID 78999204) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,5-dimethylcyclohexan-1-one
PubChem CID78999204
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,5-dimethylcyclohexan-1-one
SMILESCC(C)CCN(CC1C(=O)CC(C)CC1C)C1CC1
InChIInChI=1S/C17H31NO/c1-12(2)7-8-18(15-5-6-15)11-16-14(4)9-13(3)10-17(16)19/h12-16H,5-11H2,1-4H3
InChIKeyVQTOWISMCLXLJM-UHFFFAOYSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,5-dimethylcyclohexan-1-one (CID 78999204) is 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,5-dimethylcyclohexan-1-one is CC(C)CCN(CC1C(=O)CC(C)CC1C)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,5-dimethylcyclohexan-1-one?
The InChIKey is VQTOWISMCLXLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-12(2)7-8-18(15-5-6-15)11-16-14(4)9-13(3)10-17(16)19/h12-16H,5-11H2,1-4H3.
What are the key properties of 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,5-dimethylcyclohexan-1-one?
2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,5-dimethylcyclohexan-1-one has a molecular weight of 265.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(3-methylbutyl)amino]methyl]-3,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 78999204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).