4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one

C15H23NO3 — CID 115235940

IUPAC4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one
SMILESCOc1cc(C)c(CCNCCC(C)=O)cc1OC
InChIInChI=1S/C15H23NO3/c1-11-9-14(18-3)15(19-4)10-13(11)6-8-16-7-5-12(2)17/h9-10,16H,5-8H2,1-4H3
InChIKeyANVFBMIDOFWXIY-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.12
Rot. Bonds8

About 4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one

4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one (PubChem CID 115235940) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one.

Molecular Properties

Compound Name4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one
PubChem CID115235940
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one
SMILESCOc1cc(C)c(CCNCCC(C)=O)cc1OC
InChIInChI=1S/C15H23NO3/c1-11-9-14(18-3)15(19-4)10-13(11)6-8-16-7-5-12(2)17/h9-10,16H,5-8H2,1-4H3
InChIKeyANVFBMIDOFWXIY-UHFFFAOYSA-N
XLogP2.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-2-one
CID 115235884
N'-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]-N-methylmethanediamine
CID 115227195
4-[2-(5-ethyl-2-methoxyphenyl)ethylamino]butan-2-one
CID 115235918
4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-2-one
CID 115235985
1-amino-3-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]urea
CID 115192926
4-[(5-chloro-2-methoxy-4-methylphenyl)methylamino]butan-2-one
CID 115235659
4-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]butanoic acid
CID 115218709
1-[2-(4,5-dimethoxy-2-methylphenyl)ethyl-methylamino]propan-2-one
CID 115235176
5-(5-fluoro-4-methoxy-2-methylphenyl)pentan-2-one
CID 142193890
N-[2-(4,5-dimethoxy-2-methylphenyl)ethyl]propan-2-amine
CID 98015186
N-[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl]acetamide
CID 110788808
5-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]pentan-2-one
CID 115236702

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one?
The IUPAC name of 4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one (CID 115235940) is 4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one.
What is the SMILES notation for 4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one?
The canonical SMILES for 4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one is COc1cc(C)c(CCNCCC(C)=O)cc1OC.
What is the InChIKey of 4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one?
The InChIKey is ANVFBMIDOFWXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11-9-14(18-3)15(19-4)10-13(11)6-8-16-7-5-12(2)17/h9-10,16H,5-8H2,1-4H3.
What are the key properties of 4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one?
4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one has a molecular weight of 265.35 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5-dimethoxy-2-methylphenyl)ethylamino]butan-2-one is sourced from PubChem (CID 115235940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).