2-[[benzyl(propan-2-yl)amino]methyl]-3,5-dimethylcyclohexan-1-one

C19H29NO — CID 64735593

IUPAC2-[[benzyl(propan-2-yl)amino]methyl]-3,5-dimethylcyclohexan-1-one
SMILESCC1CC(=O)C(CN(Cc2ccccc2)C(C)C)C(C)C1
InChIInChI=1S/C19H29NO/c1-14(2)20(12-17-8-6-5-7-9-17)13-18-16(4)10-15(3)11-19(18)21/h5-9,14-16,18H,10-13H2,1-4H3
InChIKeyCFJQDBGYSWROGS-UHFFFAOYSA-N
MW287.45 g/mol
LogP4.15
Rot. Bonds5

About 2-[[benzyl(propan-2-yl)amino]methyl]-3,5-dimethylcyclohexan-1-one

2-[[benzyl(propan-2-yl)amino]methyl]-3,5-dimethylcyclohexan-1-one (PubChem CID 64735593) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-[[benzyl(propan-2-yl)amino]methyl]-3,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-[[benzyl(propan-2-yl)amino]methyl]-3,5-dimethylcyclohexan-1-one
PubChem CID64735593
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name2-[[benzyl(propan-2-yl)amino]methyl]-3,5-dimethylcyclohexan-1-one
SMILESCC1CC(=O)C(CN(Cc2ccccc2)C(C)C)C(C)C1
InChIInChI=1S/C19H29NO/c1-14(2)20(12-17-8-6-5-7-9-17)13-18-16(4)10-15(3)11-19(18)21/h5-9,14-16,18H,10-13H2,1-4H3
InChIKeyCFJQDBGYSWROGS-UHFFFAOYSA-N
XLogP4.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(propan-2-yl)amino]methyl]-3,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-[[benzyl(propan-2-yl)amino]methyl]-3,5-dimethylcyclohexan-1-one (CID 64735593) is 2-[[benzyl(propan-2-yl)amino]methyl]-3,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-[[benzyl(propan-2-yl)amino]methyl]-3,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-[[benzyl(propan-2-yl)amino]methyl]-3,5-dimethylcyclohexan-1-one is CC1CC(=O)C(CN(Cc2ccccc2)C(C)C)C(C)C1.
What is the InChIKey of 2-[[benzyl(propan-2-yl)amino]methyl]-3,5-dimethylcyclohexan-1-one?
The InChIKey is CFJQDBGYSWROGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO/c1-14(2)20(12-17-8-6-5-7-9-17)13-18-16(4)10-15(3)11-19(18)21/h5-9,14-16,18H,10-13H2,1-4H3.
What are the key properties of 2-[[benzyl(propan-2-yl)amino]methyl]-3,5-dimethylcyclohexan-1-one?
2-[[benzyl(propan-2-yl)amino]methyl]-3,5-dimethylcyclohexan-1-one has a molecular weight of 287.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(propan-2-yl)amino]methyl]-3,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 64735593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).