4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one

C16H23NO — CID 79120330

IUPAC4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one
SMILESCc1ccc(CN(C)C2CCC(=O)CC2)cc1C
InChIInChI=1S/C16H23NO/c1-12-4-5-14(10-13(12)2)11-17(3)15-6-8-16(18)9-7-15/h4-5,10,15H,6-9,11H2,1-3H3
InChIKeyGOUFNGOBZSWPBW-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.25
Rot. Bonds3

About 4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one

4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one (PubChem CID 79120330) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one
PubChem CID79120330
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one
SMILESCc1ccc(CN(C)C2CCC(=O)CC2)cc1C
InChIInChI=1S/C16H23NO/c1-12-4-5-14(10-13(12)2)11-17(3)15-6-8-16(18)9-7-15/h4-5,10,15H,6-9,11H2,1-3H3
InChIKeyGOUFNGOBZSWPBW-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one?
The IUPAC name of 4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one (CID 79120330) is 4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one?
The canonical SMILES for 4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one is Cc1ccc(CN(C)C2CCC(=O)CC2)cc1C.
What is the InChIKey of 4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one?
The InChIKey is GOUFNGOBZSWPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-12-4-5-14(10-13(12)2)11-17(3)15-6-8-16(18)9-7-15/h4-5,10,15H,6-9,11H2,1-3H3.
What are the key properties of 4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one?
4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one is sourced from PubChem (CID 79120330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).