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

C16H23NO3 — CID 79119947

IUPAC4-[(3,4-dimethoxyphenyl)methyl-methylamino]cyclohexan-1-one
SMILESCOc1ccc(CN(C)C2CCC(=O)CC2)cc1OC
InChIInChI=1S/C16H23NO3/c1-17(13-5-7-14(18)8-6-13)11-12-4-9-15(19-2)16(10-12)20-3/h4,9-10,13H,5-8,11H2,1-3H3
InChIKeyJYRMCLZMGIIPGE-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.65
Rot. Bonds5

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

4-[(3,4-dimethoxyphenyl)methyl-methylamino]cyclohexan-1-one (PubChem CID 79119947) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methyl-methylamino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methyl-methylamino]cyclohexan-1-one
PubChem CID79119947
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl-methylamino]cyclohexan-1-one
SMILESCOc1ccc(CN(C)C2CCC(=O)CC2)cc1OC
InChIInChI=1S/C16H23NO3/c1-17(13-5-7-14(18)8-6-13)11-12-4-9-15(19-2)16(10-12)20-3/h4,9-10,13H,5-8,11H2,1-3H3
InChIKeyJYRMCLZMGIIPGE-UHFFFAOYSA-N
XLogP2.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120433
4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120330
4-[(3-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79119525
4-[methyl(naphthalen-2-ylmethyl)amino]cyclohexan-1-one
CID 117039753
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 65339207
3,4-dimethoxy-N-methyl-N-(4-oxocyclohexyl)benzamide
CID 79118265
N-[(4-chloro-3-methoxyphenyl)methyl]-N-methylcyclooctanamine
CID 21435419
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzonitrile
CID 65344253
4-[(3-methoxy-5-nitrophenyl)methyl-methylamino]cyclohexan-1-one
CID 81144978
2-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylcyclohexan-1-amine
CID 102637367
4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788720
N-bromo-1-(3,4-dimethoxyphenyl)-N-methylmethanamine
CID 54140133

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl-methylamino]cyclohexan-1-one?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl-methylamino]cyclohexan-1-one (CID 79119947) is 4-[(3,4-dimethoxyphenyl)methyl-methylamino]cyclohexan-1-one.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methyl-methylamino]cyclohexan-1-one?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methyl-methylamino]cyclohexan-1-one is COc1ccc(CN(C)C2CCC(=O)CC2)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methyl-methylamino]cyclohexan-1-one?
The InChIKey is JYRMCLZMGIIPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17(13-5-7-14(18)8-6-13)11-12-4-9-15(19-2)16(10-12)20-3/h4,9-10,13H,5-8,11H2,1-3H3.
What are the key properties of 4-[(3,4-dimethoxyphenyl)methyl-methylamino]cyclohexan-1-one?
4-[(3,4-dimethoxyphenyl)methyl-methylamino]cyclohexan-1-one has a molecular weight of 277.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methyl-methylamino]cyclohexan-1-one is sourced from PubChem (CID 79119947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).