3-(aminomethyl)-1-(2-methoxy-4,6-dimethylphenyl)pentan-1-one

C15H23NO2 — CID 106681794

IUPAC3-(aminomethyl)-1-(2-methoxy-4,6-dimethylphenyl)pentan-1-one
SMILESCCC(CN)CC(=O)c1c(C)cc(C)cc1OC
InChIInChI=1S/C15H23NO2/c1-5-12(9-16)8-13(17)15-11(3)6-10(2)7-14(15)18-4/h6-7,12H,5,8-9,16H2,1-4H3
InChIKeyVEFKJBAIGCYXML-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.87
Rot. Bonds6

About 3-(aminomethyl)-1-(2-methoxy-4,6-dimethylphenyl)pentan-1-one

3-(aminomethyl)-1-(2-methoxy-4,6-dimethylphenyl)pentan-1-one (PubChem CID 106681794) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(2-methoxy-4,6-dimethylphenyl)pentan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(2-methoxy-4,6-dimethylphenyl)pentan-1-one
PubChem CID106681794
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-(aminomethyl)-1-(2-methoxy-4,6-dimethylphenyl)pentan-1-one
SMILESCCC(CN)CC(=O)c1c(C)cc(C)cc1OC
InChIInChI=1S/C15H23NO2/c1-5-12(9-16)8-13(17)15-11(3)6-10(2)7-14(15)18-4/h6-7,12H,5,8-9,16H2,1-4H3
InChIKeyVEFKJBAIGCYXML-UHFFFAOYSA-N
XLogP2.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-1-(3,5-dimethylphenyl)pentan-1-one
CID 116596132
7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one
CID 106681678
1-(2-methoxy-4,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 106681968
1-(2-methoxy-4,6-dimethylphenyl)-2-methylsulfanylethanone
CID 106679943
5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid
CID 98784357
4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one
CID 96659252
1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one
CID 106681993
1-(2-methoxy-4,6-dimethylphenyl)-3-(methylamino)propan-1-one
CID 96672338
3-(aminomethyl)-N-(4-methoxy-3-methylphenyl)pentanamide
CID 81086588
3-ethyl-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 115795319
3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one
CID 106680115
3-(aminomethyl)-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylpentanamide
CID 81087805

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(2-methoxy-4,6-dimethylphenyl)pentan-1-one?
The IUPAC name of 3-(aminomethyl)-1-(2-methoxy-4,6-dimethylphenyl)pentan-1-one (CID 106681794) is 3-(aminomethyl)-1-(2-methoxy-4,6-dimethylphenyl)pentan-1-one.
What is the SMILES notation for 3-(aminomethyl)-1-(2-methoxy-4,6-dimethylphenyl)pentan-1-one?
The canonical SMILES for 3-(aminomethyl)-1-(2-methoxy-4,6-dimethylphenyl)pentan-1-one is CCC(CN)CC(=O)c1c(C)cc(C)cc1OC.
What is the InChIKey of 3-(aminomethyl)-1-(2-methoxy-4,6-dimethylphenyl)pentan-1-one?
The InChIKey is VEFKJBAIGCYXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-12(9-16)8-13(17)15-11(3)6-10(2)7-14(15)18-4/h6-7,12H,5,8-9,16H2,1-4H3.
What are the key properties of 3-(aminomethyl)-1-(2-methoxy-4,6-dimethylphenyl)pentan-1-one?
3-(aminomethyl)-1-(2-methoxy-4,6-dimethylphenyl)pentan-1-one has a molecular weight of 249.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(2-methoxy-4,6-dimethylphenyl)pentan-1-one is sourced from PubChem (CID 106681794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).