4-(3-methoxyphenyl)-1-(methylamino)butan-2-one

C12H17NO2 — CID 112517732

IUPAC4-(3-methoxyphenyl)-1-(methylamino)butan-2-one
SMILESCNCC(=O)CCc1cccc(OC)c1
InChIInChI=1S/C12H17NO2/c1-13-9-11(14)7-6-10-4-3-5-12(8-10)15-2/h3-5,8,13H,6-7,9H2,1-2H3
InChIKeyMCUYLJABXDUMBU-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.42
Rot. Bonds6

About 4-(3-methoxyphenyl)-1-(methylamino)butan-2-one

4-(3-methoxyphenyl)-1-(methylamino)butan-2-one (PubChem CID 112517732) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-1-(methylamino)butan-2-one.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-1-(methylamino)butan-2-one
PubChem CID112517732
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-(3-methoxyphenyl)-1-(methylamino)butan-2-one
SMILESCNCC(=O)CCc1cccc(OC)c1
InChIInChI=1S/C12H17NO2/c1-13-9-11(14)7-6-10-4-3-5-12(8-10)15-2/h3-5,8,13H,6-7,9H2,1-2H3
InChIKeyMCUYLJABXDUMBU-UHFFFAOYSA-N
XLogP1.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-methoxyphenyl)ethyl]-N-methyl-2-(methylamino)acetamide
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ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
CID 142910057
N-[2-(3-methoxyphenyl)ethyl]-4-(methylamino)butanamide
CID 113266225
1-(3-methoxyphenyl)heptan-4-one
CID 64502649
propan-2-yl 3-(3-methoxyphenyl)propanoate
CID 14043098
S-ethyl 3-(3-methoxyphenyl)propanethioate
CID 54757271
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432
3-[3-(3-methoxyphenyl)propanoyl-methylamino]propanoic acid
CID 60989775
N-butan-2-yl-3-(3-methoxyphenyl)propanamide
CID 60707029
N-[2-(3-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240
N-hydroxy-8-(3-methoxyphenyl)octanamide
CID 155529506

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-1-(methylamino)butan-2-one?
The IUPAC name of 4-(3-methoxyphenyl)-1-(methylamino)butan-2-one (CID 112517732) is 4-(3-methoxyphenyl)-1-(methylamino)butan-2-one.
What is the SMILES notation for 4-(3-methoxyphenyl)-1-(methylamino)butan-2-one?
The canonical SMILES for 4-(3-methoxyphenyl)-1-(methylamino)butan-2-one is CNCC(=O)CCc1cccc(OC)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-1-(methylamino)butan-2-one?
The InChIKey is MCUYLJABXDUMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-13-9-11(14)7-6-10-4-3-5-12(8-10)15-2/h3-5,8,13H,6-7,9H2,1-2H3.
What are the key properties of 4-(3-methoxyphenyl)-1-(methylamino)butan-2-one?
4-(3-methoxyphenyl)-1-(methylamino)butan-2-one has a molecular weight of 207.27 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-1-(methylamino)butan-2-one is sourced from PubChem (CID 112517732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).